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PUBCHEM-ZINC05188780

 MMsINC code: MMs03221864
Type: Neutral
Formula: C7H13NO2
SMILES:   OC(=O)NC1CCCCC1
InChI:   InChI=1/C7H13NO2/c9-7(10)8-6-4-2-1-3-5-6/h6,8H,1-5H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-23.5684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.186 g/mol  logS: -0.89874  SlogP: 1.5867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132237  Sterimol/B1: 2.80487  Sterimol/B2: 3.20718  Sterimol/B3: 3.55741
  Sterimol/B4: 3.99486  Sterimol/L: 11.0481 
 
 Surface and Volume Properties
  Accessible surface: 333.013  Positive charged surface: 245.437  Negative charged surface: 87.576  Volume: 144
  Hydrophobic surface: 212.258  Hydrophilic surface: 120.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.