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ENAMINE-ZINC02638504

 MMsINC code: MMs01267271
Type: Neutral
Formula: C31H40N2O4
SMILES:   O(C)c1c(cccc1OC)C(CNCC(O)COCC=1C2CC(CC=1)C2(C)C)c1c2c([nH]c1
)cccc2
InChI:   InChI=1/C31H40N2O4/c1-31(2)21-13-12-20(27(31)14-21)18-37-19-22(34)15-32-16-25(24-9-7-11-29(35-3)30(24)36-4)26-17-33-28-10-6-5-8-23(26)28/h5-12,17,21-22,25,27,32-34H,13-16,18-19H2,1-4H3/t21-,22+,25+,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.671 g/mol  logS: -6.37567  SlogP: 5.2765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606248  Sterimol/B1: 3.28315  Sterimol/B2: 5.92174  Sterimol/B3: 6.2358
  Sterimol/B4: 6.88685  Sterimol/L: 23.1286 
 
 Surface and Volume Properties
  Accessible surface: 874.017  Positive charged surface: 586.601  Negative charged surface: 207.725  Volume: 515
  Hydrophobic surface: 723.345  Hydrophilic surface: 150.672
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01267272
ENAMINE-ZINC02638504