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PUBCHEM-ZINC05468533

 MMsINC code: MMs03278493
Type: Neutral
Formula: C9H19NO
SMILES:   O=C(NCCC)C(CC)CC
InChI:   InChI=1/C9H19NO/c1-4-7-10-9(11)8(5-2)6-3/h8H,4-7H2,1-3H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.7645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -1.73343  SlogP: 1.9488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794633  Sterimol/B1: 3.03706  Sterimol/B2: 3.31546  Sterimol/B3: 4.01184
  Sterimol/B4: 4.75746  Sterimol/L: 12.5985 
 
 Surface and Volume Properties
  Accessible surface: 407.079  Positive charged surface: 303.748  Negative charged surface: 103.331  Volume: 183.625
  Hydrophobic surface: 307.167  Hydrophilic surface: 99.912
 
 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.