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NCID-ZINC01732795

 MMsINC code: MMs02355408
Type: Neutral
Formula: C6H9NO
SMILES:   O=C(N)C1CCC=C1
InChI:   InChI=1/C6H9NO/c7-6(8)5-3-1-2-4-5/h1,3,5H,2,4H2,(H2,7,8)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.3062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.144 g/mol  logS: -0.67738  SlogP: 0.4379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129883  Sterimol/B1: 2.70393  Sterimol/B2: 3.036  Sterimol/B3: 3.21416
  Sterimol/B4: 3.70448  Sterimol/L: 9.04063 
 
 Surface and Volume Properties
  Accessible surface: 285.293  Positive charged surface: 193.076  Negative charged surface: 92.2173  Volume: 114.625
  Hydrophobic surface: 148.699  Hydrophilic surface: 136.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.