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PUBCHEM-ZINC06126549

 MMsINC code: MMs03550347
Type: Neutral
Formula: C9H17NO2
SMILES:   O(CCNC(=O)C1CCCC1)C
InChI:   InChI=1/C9H17NO2/c1-12-7-6-10-9(11)8-4-2-3-5-8/h8H,2-7H2,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -1.24505  SlogP: 0.9392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627091  Sterimol/B1: 2.45957  Sterimol/B2: 2.94491  Sterimol/B3: 3.38183
  Sterimol/B4: 5.20475  Sterimol/L: 13.143 
 
 Surface and Volume Properties
  Accessible surface: 410.681  Positive charged surface: 345.305  Negative charged surface: 65.3756  Volume: 182.25
  Hydrophobic surface: 366.116  Hydrophilic surface: 44.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.