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PUBCHEM-ZINC02019373

 MMsINC code: MMs02854996
Type: Neutral
Formula: C8H15NO
SMILES:   O=C(N1CCCCC1)CC
InChI:   InChI=1/C8H15NO/c1-2-8(10)9-6-4-3-5-7-9/h2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.64883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -0.6204  SlogP: 1.4089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110759  Sterimol/B1: 2.71514  Sterimol/B2: 3.37597  Sterimol/B3: 3.69816
  Sterimol/B4: 3.98883  Sterimol/L: 10.9271 
 
 Surface and Volume Properties
  Accessible surface: 344.096  Positive charged surface: 271.496  Negative charged surface: 72.5994  Volume: 155.5
  Hydrophobic surface: 291.639  Hydrophilic surface: 52.457
 
 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.