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CHEMBRIDGE-ZINC02841328

MMsINC code: MMs00724531

Type: Neutral
Formula: C14H21NO4
SMILES:   O(CCC)c1ccc(cc1OC)C(N)CC(OC)=O
InChI:   InChI=1/C14H21NO4/c1-4-7-19-12-6-5-10(8-13(12)17-2)11(15)9-14(16)18-3/h5-6,8,11H,4,7,9,15H2,1-3H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.9694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.325 g/mol  logS: -1.96963  SlogP: 2.1424  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0522558  Sterimol/B1: 2.15511  Sterimol/B2: 2.97564  Sterimol/B3: 4.43283
  Sterimol/B4: 7.84018  Sterimol/L: 17.595 
 
 Surface and Volume Properties
  Accessible surface: 551.098  Positive charged surface: 431.858  Negative charged surface: 119.24  Volume: 268.125
  Hydrophobic surface: 428.403  Hydrophilic surface: 122.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.