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CHEMBRIDGE-ZINC00029288

MMsINC code: MMs00583445

Type: Neutral
Formula: C13H19NO2
SMILES:   O(C)c1ccc(cc1)CC(=O)NC(CC)C
InChI:   InChI=1/C13H19NO2/c1-4-10(2)14-13(15)9-11-5-7-12(16-3)8-6-11/h5-8,10H,4,9H2,1-3H3,(H,14,15)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=42.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -2.49905  SlogP: 2.15237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683701  Sterimol/B1: 1.97306  Sterimol/B2: 3.26082  Sterimol/B3: 3.60841
  Sterimol/B4: 5.93407  Sterimol/L: 15.1704 
 
 Surface and Volume Properties
  Accessible surface: 483.15  Positive charged surface: 351.302  Negative charged surface: 131.848  Volume: 236.5
  Hydrophobic surface: 400.381  Hydrophilic surface: 82.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.