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ENAMINE-ZINC03496842

 MMsINC code: MMs01474253
Type: Neutral
Formula: C23H25NO4
SMILES:   O(CC(OCC(=O)NC1CCCc2c1cccc2)=O)c1cc2CCCc2cc1
InChI:   InChI=1/C23H25NO4/c25-22(24-21-10-4-7-17-5-1-2-9-20(17)21)14-28-23(26)15-27-19-12-11-16-6-3-8-18(16)13-19/h1-2,5,9,11-13,21H,3-4,6-8,10,14-15H2,(H,24,25)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.456 g/mol  logS: -6.04578  SlogP: 3.38651  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0255327  Sterimol/B1: 2.47117  Sterimol/B2: 2.68312  Sterimol/B3: 4.44437
  Sterimol/B4: 7.34711  Sterimol/L: 21.9758 
 
 Surface and Volume Properties
  Accessible surface: 695.025  Positive charged surface: 459.97  Negative charged surface: 235.056  Volume: 371.625
  Hydrophobic surface: 604.425  Hydrophilic surface: 90.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.