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ENAMINE-ZINC05861459

 MMsINC code: MMs01643127
Type: Neutral
Formula: C23H31NO4
SMILES:   O(C(=O)COC(=O)CCc1c2c([nH]c1)cccc2)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C23H31NO4/c1-15(2)18-10-8-16(3)12-21(18)28-23(26)14-27-22(25)11-9-17-13-24-20-7-5-4-6-19(17)20/h4-7,13,15-16,18,21,24H,8-12,14H2,1-3H3/t16-,18+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.504 g/mol  logS: -5.62664  SlogP: 4.64767  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0333897  Sterimol/B1: 2.03631  Sterimol/B2: 3.16673  Sterimol/B3: 3.95149
  Sterimol/B4: 9.09928  Sterimol/L: 19.8205 
 
 Surface and Volume Properties
  Accessible surface: 714.369  Positive charged surface: 478.238  Negative charged surface: 231.701  Volume: 392
  Hydrophobic surface: 538.207  Hydrophilic surface: 176.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.