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PUBCHEM-ZINC06824504

 MMsINC code: MMs03868939
Type: Neutral
Formula: C9H17NO2
SMILES:   OC(=O)C(N)CC1CCCC1C
InChI:   InChI=1/C9H17NO2/c1-6-3-2-4-7(6)5-8(10)9(11)12/h6-8H,2-5,10H2,1H3,(H,11,12)/t6-,7-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -2.28078  SlogP: 1.2246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21817  Sterimol/B1: 2.1575  Sterimol/B2: 3.45767  Sterimol/B3: 3.72072
  Sterimol/B4: 5.93208  Sterimol/L: 10.9772 
 
 Surface and Volume Properties
  Accessible surface: 375.757  Positive charged surface: 278.397  Negative charged surface: 97.3596  Volume: 178.125
  Hydrophobic surface: 215.262  Hydrophilic surface: 160.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.