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COMGENEX-ZINC06772956

 MMsINC code: MMs01204819
Type: Neutral
Formula: C25H33NO5
SMILES:   O(Cc1ccccc1)C1CC(OCc2cc(ccc2)C)(CC(O)C1O)C(=O)NC(C)C
InChI:   InChI=1/C25H33NO5/c1-17(2)26-24(29)25(31-16-20-11-7-8-18(3)12-20)13-21(27)23(28)22(14-25)30-15-19-9-5-4-6-10-19/h4-12,17,21-23,27-28H,13-16H2,1-3H3,(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)=123.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.541 g/mol  logS: -4.85983  SlogP: 3.40882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175128  Sterimol/B1: 2.77427  Sterimol/B2: 4.39608  Sterimol/B3: 6.49668
  Sterimol/B4: 6.82035  Sterimol/L: 18.423 
 
 Surface and Volume Properties
  Accessible surface: 730.518  Positive charged surface: 462.751  Negative charged surface: 267.767  Volume: 429.125
  Hydrophobic surface: 585.023  Hydrophilic surface: 145.495
 
 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.