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COMGENEX-ZINC06772942

 MMsINC code: MMs01204789
Type: Neutral
Formula: C24H29NO5
SMILES:   O(Cc1ccccc1)C1CC(OCc2ccccc2)(CC(O)C1O)C(=O)NC1CC1
InChI:   InChI=1/C24H29NO5/c26-20-13-24(23(28)25-19-11-12-19,30-16-18-9-5-2-6-10-18)14-21(22(20)27)29-15-17-7-3-1-4-8-17/h1-10,19-22,26-27H,11-16H2,(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)=129.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.498 g/mol  logS: -4.28387  SlogP: 2.8544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171044  Sterimol/B1: 2.50256  Sterimol/B2: 5.51052  Sterimol/B3: 5.92522
  Sterimol/B4: 7.13087  Sterimol/L: 18.3654 
 
 Surface and Volume Properties
  Accessible surface: 713.722  Positive charged surface: 440.177  Negative charged surface: 273.545  Volume: 406.75
  Hydrophobic surface: 561.598  Hydrophilic surface: 152.124
 
 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.