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OTAVA-ZINC03901997

 MMsINC code: MMs02582124
Type: Tautomer
Formula: C8H13NO3
SMILES:   OC(=O)C(N\C(=C/C(=O)C)\C)C
InChI:   InChI=1/C8H13NO3/c1-5(4-6(2)10)9-7(3)8(11)12/h4,7,9H,1-3H3,(H,11,12)/b5-4+/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=53.4807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: -0.59797  SlogP: 0.5419  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0840971  Sterimol/B1: 2.31844  Sterimol/B2: 2.69371  Sterimol/B3: 4.22972
  Sterimol/B4: 4.71493  Sterimol/L: 12.4743 
 
 Surface and Volume Properties
  Accessible surface: 377.837  Positive charged surface: 228.854  Negative charged surface: 148.983  Volume: 167.75
  Hydrophobic surface: 225.077  Hydrophilic surface: 152.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02582123
OTAVA-ZINC03901997