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PUBCHEM-ZINC05793878

 MMsINC code: MMs03388832
Type: Neutral
Formula: C10H15NO2
SMILES:   o1cccc1C(=O)NC(CCC)C
InChI:   InChI=1/C10H15NO2/c1-3-5-8(2)11-10(12)9-6-4-7-13-9/h4,6-8H,3,5H2,1-2H3,(H,11,12)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.0376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -2.65399  SlogP: 2.198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903653  Sterimol/B1: 2.402  Sterimol/B2: 2.97868  Sterimol/B3: 3.29442
  Sterimol/B4: 6.44342  Sterimol/L: 13.0834 
 
 Surface and Volume Properties
  Accessible surface: 417.525  Positive charged surface: 259.984  Negative charged surface: 157.541  Volume: 190
  Hydrophobic surface: 327.324  Hydrophilic surface: 90.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.