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NCID-ZINC01567424

 MMsINC code: MMs02228461
Type: Neutral
Formula: C9H13NO
SMILES:   O=C(N1CCCC1)CC=C=C
InChI:   InChI=1/C9H13NO/c1-2-3-6-9(11)10-7-4-5-8-10/h3H,1,4-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.209 g/mol  logS: -0.78805  SlogP: 1.34  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085515  Sterimol/B1: 2.51527  Sterimol/B2: 2.99276  Sterimol/B3: 3.8543
  Sterimol/B4: 4.08116  Sterimol/L: 12.4072 
 
 Surface and Volume Properties
  Accessible surface: 381.372  Positive charged surface: 262.521  Negative charged surface: 118.852  Volume: 167
  Hydrophobic surface: 293.628  Hydrophilic surface: 87.744
 
 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.