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NCID-ZINC01603477

 MMsINC code: MMs02256141
Type: Neutral
Formula: C8H13NO
SMILES:   O=C(N1CCCCC1)C=C
InChI:   InChI=1/C8H13NO/c1-2-8(10)9-6-4-3-5-7-9/h2H,1,3-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.198 g/mol  logS: -0.9075  SlogP: 1.1849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111335  Sterimol/B1: 2.6876  Sterimol/B2: 3.46489  Sterimol/B3: 3.84862
  Sterimol/B4: 3.89114  Sterimol/L: 10.7352 
 
 Surface and Volume Properties
  Accessible surface: 338.547  Positive charged surface: 235.559  Negative charged surface: 102.988  Volume: 149.875
  Hydrophobic surface: 264.353  Hydrophilic surface: 74.194
 
 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.