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PUBCHEM-ZINC00057382

 MMsINC code: MMs02630814
Type: Tautomer
Formula: C10H15NO4
SMILES:   O1CCC(N/C(/O)=C/C(=O)CCC)C1=O
InChI:   InChI=1/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h6,8,11,13H,2-5H2,1H3/b9-6-/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=40.2338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.233 g/mol  logS: -1.40782  SlogP: 0.6601  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0403365  Sterimol/B1: 2.83802  Sterimol/B2: 3.30546  Sterimol/B3: 3.40576
  Sterimol/B4: 3.66584  Sterimol/L: 15.608 
 
 Surface and Volume Properties
  Accessible surface: 434.477  Positive charged surface: 302.009  Negative charged surface: 132.468  Volume: 202.625
  Hydrophobic surface: 281.405  Hydrophilic surface: 153.072
 
 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:


MMs02630811
PUBCHEM-ZINC00057382