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NCID-ZINC01759505

 MMsINC code: MMs02366522
Type: Neutral
Formula: C7H13NO2
SMILES:   OC(=O)CNC1CCCC1
InChI:   InChI=1/C7H13NO2/c9-7(10)5-8-6-3-1-2-4-6/h6,8H,1-5H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.186 g/mol  logS: -0.30924  SlogP: 0.6032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910795  Sterimol/B1: 2.56783  Sterimol/B2: 2.82494  Sterimol/B3: 3.05426
  Sterimol/B4: 4.48433  Sterimol/L: 11.544 
 
 Surface and Volume Properties
  Accessible surface: 343.85  Positive charged surface: 257.469  Negative charged surface: 86.3807  Volume: 146.25
  Hydrophobic surface: 226.808  Hydrophilic surface: 117.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.