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PUBCHEM-ZINC06116355

 MMsINC code: MMs03545293
Type: Neutral
Formula: C9H17NO2
SMILES:   O1CCCC1C(=O)NC(CC)C
InChI:   InChI=1/C9H17NO2/c1-3-7(2)10-9(11)8-5-4-6-12-8/h7-8H,3-6H2,1-2H3,(H,10,11)/t7-,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -1.31432  SlogP: 1.0801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10294  Sterimol/B1: 1.969  Sterimol/B2: 3.247  Sterimol/B3: 3.68018
  Sterimol/B4: 5.64405  Sterimol/L: 11.7759 
 
 Surface and Volume Properties
  Accessible surface: 397.031  Positive charged surface: 296.867  Negative charged surface: 100.163  Volume: 182.875
  Hydrophobic surface: 305.464  Hydrophilic surface: 91.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.