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PUBCHEM-ZINC03634977

 MMsINC code: MMs03029240
Type: Neutral
Formula: C7H15NO
SMILES:   O=C(N)C(CCC)CC
InChI:   InChI=1/C7H15NO/c1-3-5-6(4-2)7(8)9/h6H,3-5H2,1-2H3,(H2,8,9)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.13148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -1.82566  SlogP: 1.298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184435  Sterimol/B1: 2.91658  Sterimol/B2: 3.09693  Sterimol/B3: 3.14219
  Sterimol/B4: 4.49731  Sterimol/L: 10.4818 
 
 Surface and Volume Properties
  Accessible surface: 332.009  Positive charged surface: 237.978  Negative charged surface: 94.0311  Volume: 146
  Hydrophobic surface: 195.238  Hydrophilic surface: 136.771
 
 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.