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PUBCHEM-ZINC05855513

 MMsINC code: MMs03419383
Type: Neutral
Formula: C7H13NO
SMILES:   O=C(N1CCCC1)CC
InChI:   InChI=1/C7H13NO/c1-2-7(9)8-5-3-4-6-8/h2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.49277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.187 g/mol  logS: -0.41863  SlogP: 1.0188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836297  Sterimol/B1: 2.82948  Sterimol/B2: 2.85655  Sterimol/B3: 3.37582
  Sterimol/B4: 3.38854  Sterimol/L: 10.6364 
 
 Surface and Volume Properties
  Accessible surface: 325.542  Positive charged surface: 253.62  Negative charged surface: 71.922  Volume: 139.375
  Hydrophobic surface: 269.995  Hydrophilic surface: 55.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.