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


NCID-ZINC04577479

 MMsINC code: MMs02391509
Type: Neutral
Formula: C23H23NO5
SMILES:   O(Cc1ccccc1)c1cc(ccc1OCc1ccccc1)C(O)C(N)C(O)=O
InChI:   InChI=1/C23H23NO5/c24-21(23(26)27)22(25)18-11-12-19(28-14-16-7-3-1-4-8-16)20(13-18)29-15-17-9-5-2-6-10-17/h1-13,21-22,25H,14-15,24H2,(H,26,27)/t21-,22+/m0/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)=136.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.439 g/mol  logS: -4.47966  SlogP: 3.9182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879404  Sterimol/B1: 2.097  Sterimol/B2: 3.59124  Sterimol/B3: 3.94923
  Sterimol/B4: 10.5447  Sterimol/L: 17.7518 
 
 Surface and Volume Properties
  Accessible surface: 706.425  Positive charged surface: 402.511  Negative charged surface: 303.914  Volume: 377
  Hydrophobic surface: 526.911  Hydrophilic surface: 179.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02391510
NCID-ZINC04577479