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ENAMINE-ZINC03465153

 MMsINC code: MMs01459220
Type: Neutral
Formula: C21H31NO4
SMILES:   O(CCCC)c1ccc(cc1)C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C21H31NO4/c1-4-5-13-25-18-11-9-17(10-12-18)21(24)26-14-20(23)22-19-8-6-7-15(2)16(19)3/h9-12,15-16,19H,4-8,13-14H2,1-3H3,(H,22,23)/t15-,16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.482 g/mol  logS: -5.22189  SlogP: 3.9632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312713  Sterimol/B1: 2.55066  Sterimol/B2: 3.70013  Sterimol/B3: 4.23853
  Sterimol/B4: 7.90983  Sterimol/L: 21.2356 
 
 Surface and Volume Properties
  Accessible surface: 696.306  Positive charged surface: 488.497  Negative charged surface: 207.809  Volume: 372.5
  Hydrophobic surface: 553.174  Hydrophilic surface: 143.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.