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PUBCHEM-ZINC02028890

 MMsINC code: MMs02858263
Type: Neutral
Formula: C9H15NO
SMILES:   O=C1NC(CCCC1)CC=C
InChI:   InChI=1/C9H15NO/c1-2-5-8-6-3-4-7-9(11)10-8/h2,8H,1,3-7H2,(H,10,11)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.225 g/mol  logS: -1.09078  SlogP: 1.6213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.348819  Sterimol/B1: 2.91177  Sterimol/B2: 3.25907  Sterimol/B3: 4.25575
  Sterimol/B4: 4.36927  Sterimol/L: 10.3372 
 
 Surface and Volume Properties
  Accessible surface: 342.455  Positive charged surface: 225.336  Negative charged surface: 117.119  Volume: 164.5
  Hydrophobic surface: 226.988  Hydrophilic surface: 115.467
 
 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.