logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC06001693

 MMsINC code: MMs02514171
Type: Neutral
Formula: C31H37NO5
SMILES:   O(Cc1ccccc1)C1C(O)C(O)(CC1CCN(Cc1ccccc1)C(OCc1ccccc1)=O)CC
InChI:   InChI=1/C31H37NO5/c1-2-31(35)20-27(28(29(31)33)36-22-25-14-8-4-9-15-25)18-19-32(21-24-12-6-3-7-13-24)30(34)37-23-26-16-10-5-11-17-26/h3-17,27-29,33,35H,2,18-23H2,1H3/t27-,28+,29+,31-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=118.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.639 g/mol  logS: -5.93289  SlogP: 6.122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184523  Sterimol/B1: 2.40843  Sterimol/B2: 5.57918  Sterimol/B3: 7.26105
  Sterimol/B4: 12.1127  Sterimol/L: 19.4923 
 
 Surface and Volume Properties
  Accessible surface: 860.624  Positive charged surface: 534.955  Negative charged surface: 325.668  Volume: 511.75
  Hydrophobic surface: 738.155  Hydrophilic surface: 122.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.