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PUBCHEM-ZINC06762232

 MMsINC code: MMs03855594
Type: Neutral
Formula: C7H15NO
SMILES:   O=CC(N)CCC(C)C
InChI:   InChI=1/C7H15NO/c1-6(2)3-4-7(8)5-9/h5-7H,3-4,8H2,1-2H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=25.7731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -1.38909  SlogP: 0.9488  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10516  Sterimol/B1: 2.13879  Sterimol/B2: 2.97912  Sterimol/B3: 2.99343
  Sterimol/B4: 4.91465  Sterimol/L: 11.1526 
 
 Surface and Volume Properties
  Accessible surface: 340.339  Positive charged surface: 247.091  Negative charged surface: 93.2479  Volume: 148.125
  Hydrophobic surface: 189.045  Hydrophilic surface: 151.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03855595
PUBCHEM-ZINC06762232