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COMGENEX-ZINC06772941

 MMsINC code: MMs01204788
Type: Neutral
Formula: C24H31NO5
SMILES:   O(Cc1ccccc1)C1CC(OCc2ccccc2)(CC(O)C1O)C(=O)NC(C)C
InChI:   InChI=1/C24H31NO5/c1-17(2)25-23(28)24(30-16-19-11-7-4-8-12-19)13-20(26)22(27)21(14-24)29-15-18-9-5-3-6-10-18/h3-12,17,20-22,26-27H,13-16H2,1-2H3,(H,25,28)/t20-,21+,22-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.514 g/mol  logS: -4.38591  SlogP: 3.1004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181083  Sterimol/B1: 2.3971  Sterimol/B2: 4.84456  Sterimol/B3: 5.27013
  Sterimol/B4: 9.05737  Sterimol/L: 18.3099 
 
 Surface and Volume Properties
  Accessible surface: 707.367  Positive charged surface: 442.637  Negative charged surface: 264.73  Volume: 409
  Hydrophobic surface: 559.122  Hydrophilic surface: 148.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.