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ENAMINE-ZINC05861476

 MMsINC code: MMs01643128
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1312 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: 0.0413191  Sterimol/B1: 2.02215  Sterimol/B2: 2.53185  Sterimol/B3: 5.11511
  Sterimol/B4: 7.65387  Sterimol/L: 19.7649 
 
 Surface and Volume Properties
  Accessible surface: 699.687  Positive charged surface: 469.548  Negative charged surface: 225.968  Volume: 389.875
  Hydrophobic surface: 532.622  Hydrophilic surface: 167.065
 
 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.