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PUBCHEM-ZINC05593177

 MMsINC code: MMs03317133
Type: Neutral
Formula: C9H19NO
SMILES:   O=C(N(CC)CC)C(CC)C
InChI:   InChI=1/C9H19NO/c1-5-8(4)9(11)10(6-2)7-3/h8H,5-7H2,1-4H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -1.23766  SlogP: 1.9009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128605  Sterimol/B1: 2.56401  Sterimol/B2: 3.39913  Sterimol/B3: 3.49967
  Sterimol/B4: 5.34206  Sterimol/L: 11.2137 
 
 Surface and Volume Properties
  Accessible surface: 383.763  Positive charged surface: 276.216  Negative charged surface: 107.547  Volume: 184.375
  Hydrophobic surface: 278.693  Hydrophilic surface: 105.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.