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PUBCHEM-ZINC02069540

MMsINC code: MMs02868985

Type: Neutral
Formula: C12H17NO2
SMILES:   Oc1cc(NC(=O)CCCC)ccc1C
InChI:   InChI=1/C12H17NO2/c1-3-4-5-12(15)13-10-7-6-9(2)11(14)8-10/h6-8,14H,3-5H2,1-2H3,(H,13,15)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=39.2641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -2.62506  SlogP: 2.82932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245002  Sterimol/B1: 2.50375  Sterimol/B2: 3.09589  Sterimol/B3: 3.1509
  Sterimol/B4: 4.63873  Sterimol/L: 15.6926 
 
 Surface and Volume Properties
  Accessible surface: 459.799  Positive charged surface: 320.645  Negative charged surface: 139.153  Volume: 217.375
  Hydrophobic surface: 349.382  Hydrophilic surface: 110.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.