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COMGENEX-ZINC06772943

 MMsINC code: MMs01204790
Type: Neutral
Formula: C25H31NO5
SMILES:   O(Cc1ccc(cc1)C)C1CC(OCc2ccccc2)(CC(O)C1O)C(=O)NC1CC1
InChI:   InChI=1/C25H31NO5/c1-17-7-9-19(10-8-17)15-30-22-14-25(13-21(27)23(22)28,24(29)26-20-11-12-20)31-16-18-5-3-2-4-6-18/h2-10,20-23,27-28H,11-16H2,1H3,(H,26,29)/t21-,22+,23-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.525 g/mol  logS: -4.75779  SlogP: 3.16282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161838  Sterimol/B1: 3.00662  Sterimol/B2: 5.64377  Sterimol/B3: 5.77591
  Sterimol/B4: 7.19749  Sterimol/L: 19.4205 
 
 Surface and Volume Properties
  Accessible surface: 745.656  Positive charged surface: 465.035  Negative charged surface: 280.621  Volume: 421.25
  Hydrophobic surface: 592.316  Hydrophilic surface: 153.34
 
 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.