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PUBCHEM-ZINC05282868

 MMsINC code: MMs03231387
Type: Tautomer
Formula: C8H13NO2
SMILES:   O=C/1CCCCC\C\1=C(\O)/N
InChI:   InChI=1/C8H13NO2/c9-8(11)6-4-2-1-3-5-7(6)10/h11H,1-5,9H2/b8-6+

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Potential Energy
Epot(MMFF94)=24.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.197 g/mol  logS: -1.00359  SlogP: 1.2479  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.150697  Sterimol/B1: 2.60671  Sterimol/B2: 3.3826  Sterimol/B3: 3.39109
  Sterimol/B4: 4.60489  Sterimol/L: 9.6144 
 
 Surface and Volume Properties
  Accessible surface: 334.12  Positive charged surface: 244.269  Negative charged surface: 89.8515  Volume: 152.875
  Hydrophobic surface: 213.397  Hydrophilic surface: 120.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs03231386
PUBCHEM-ZINC05282868