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PUBCHEM-ZINC03599264

 MMsINC code: MMs03018628
Type: Neutral
Formula: C9H19NO
SMILES:   O=CNCC(CCC)CCC
InChI:   InChI=1/C9H19NO/c1-3-5-9(6-4-2)7-10-8-11/h8-9H,3-7H2,1-2H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.0577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -2.45102  SlogP: 1.9488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152148  Sterimol/B1: 2.77564  Sterimol/B2: 2.98655  Sterimol/B3: 3.16414
  Sterimol/B4: 5.85017  Sterimol/L: 12.1144 
 
 Surface and Volume Properties
  Accessible surface: 392.63  Positive charged surface: 295.918  Negative charged surface: 96.7126  Volume: 183.75
  Hydrophobic surface: 265.372  Hydrophilic surface: 127.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.