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COMGENEX-ZINC06771235

 MMsINC code: MMs01204207
Type: Neutral
Formula: C24H31NO5
SMILES:   O(Cc1ccc(cc1)C)C1CC(OCc2cc(ccc2)C)(CC(O)C1O)C(=O)NC
InChI:   InChI=1/C24H31NO5/c1-16-7-9-18(10-8-16)14-29-21-13-24(23(28)25-3,12-20(26)22(21)27)30-15-19-6-4-5-17(2)11-19/h4-11,20-22,26-27H,12-15H2,1-3H3,(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)=122.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.514 g/mol  logS: -4.67933  SlogP: 2.93864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116329  Sterimol/B1: 2.83812  Sterimol/B2: 3.86985  Sterimol/B3: 6.76987
  Sterimol/B4: 8.65757  Sterimol/L: 19.6387 
 
 Surface and Volume Properties
  Accessible surface: 737.832  Positive charged surface: 489.731  Negative charged surface: 248.101  Volume: 411
  Hydrophobic surface: 618.833  Hydrophilic surface: 118.999
 
 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.