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


NCID-ZINC05854642

 MMsINC code: MMs02508482
Type: Neutral
Formula: C27H29NO5
SMILES:   O(Cc1ccccc1)C1C(N(CC1OCc1ccccc1)C(OCc1ccccc1)=O)CO
InChI:   InChI=1/C27H29NO5/c29-17-24-26(32-19-22-12-6-2-7-13-22)25(31-18-21-10-4-1-5-11-21)16-28(24)27(30)33-20-23-14-8-3-9-15-23/h1-15,24-26,29H,16-20H2/t24-,25-,26+/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)=115.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.531 g/mol  logS: -5.26922  SlogP: 4.9697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152994  Sterimol/B1: 2.097  Sterimol/B2: 4.54542  Sterimol/B3: 4.7982
  Sterimol/B4: 10.9558  Sterimol/L: 16.6691 
 
 Surface and Volume Properties
  Accessible surface: 774.329  Positive charged surface: 504.858  Negative charged surface: 269.471  Volume: 445.75
  Hydrophobic surface: 690.038  Hydrophilic surface: 84.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.