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PUBCHEM-ZINC03178389

 MMsINC code: MMs03005596
Type: Neutral
Formula: C9H17NO
SMILES:   O=C1NC(CCCC1)CCC
InChI:   InChI=1/C9H17NO/c1-2-5-8-6-3-4-7-9(11)10-8/h8H,2-7H2,1H3,(H,10,11)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -1.44338  SlogP: 1.8453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.360437  Sterimol/B1: 3.06869  Sterimol/B2: 3.75658  Sterimol/B3: 4.11812
  Sterimol/B4: 4.53131  Sterimol/L: 10.0969 
 
 Surface and Volume Properties
  Accessible surface: 357.021  Positive charged surface: 257.105  Negative charged surface: 99.916  Volume: 168.125
  Hydrophobic surface: 261.996  Hydrophilic surface: 95.025
 
 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.