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PUBCHEM-ZINC05133383

 MMsINC code: MMs03208298
Type: Neutral
Formula: C8H13NO
SMILES:   O=C1N(CCC1)CC1CC1
InChI:   InChI=1/C8H13NO/c10-8-2-1-5-9(8)6-7-3-4-7/h7H,1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.198 g/mol  logS: -0.51836  SlogP: 1.0188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123202  Sterimol/B1: 2.5404  Sterimol/B2: 2.93244  Sterimol/B3: 3.03494
  Sterimol/B4: 4.85135  Sterimol/L: 10.3061 
 
 Surface and Volume Properties
  Accessible surface: 343.101  Positive charged surface: 252.361  Negative charged surface: 90.7402  Volume: 152.125
  Hydrophobic surface: 260.627  Hydrophilic surface: 82.474
 
 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.