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NCID-ZINC01673422

MMsINC code: MMs02309307

Type: Neutral
Formula: C8H11NO2
SMILES:   O(C(=O)Cc1[nH]ccc1)CC
InChI:   InChI=1/C8H11NO2/c1-2-11-8(10)6-7-4-3-5-9-7/h3-5,9H,2,6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=20.7436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.181 g/mol  logS: -0.75143  SlogP: 1.12027  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.076634  Sterimol/B1: 2.8884  Sterimol/B2: 3.33041  Sterimol/B3: 3.42393
  Sterimol/B4: 3.53774  Sterimol/L: 12.5421 
 
 Surface and Volume Properties
  Accessible surface: 370.984  Positive charged surface: 251.492  Negative charged surface: 119.492  Volume: 156.75
  Hydrophobic surface: 253.494  Hydrophilic surface: 117.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.