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ENAMINE-ZINC05861433

 MMsINC code: MMs01643124
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)=80.706 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: 0.0403182  Sterimol/B1: 2.63699  Sterimol/B2: 2.83865  Sterimol/B3: 4.58203
  Sterimol/B4: 7.53244  Sterimol/L: 19.6955 
 
 Surface and Volume Properties
  Accessible surface: 693.473  Positive charged surface: 460.074  Negative charged surface: 229.379  Volume: 391.375
  Hydrophobic surface: 534.131  Hydrophilic surface: 159.342
 
 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.