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CHEMBLOCK-ZINC00062211

 MMsINC code: MMs00492442
Type: Tautomer
Formula: C9H11NO4
SMILES:   O=C1N(\C(=C(/O)\C)\C(=O)C)C(=O)CC1
InChI:   InChI=1/C9H11NO4/c1-5(11)9(6(2)12)10-7(13)3-4-8(10)14/h11H,3-4H2,1-2H3/b9-5+

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Potential Energy
Epot(MMFF94)=54.1182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.19 g/mol  logS: -0.54863  SlogP: 0.5139  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.193903  Sterimol/B1: 2.0439  Sterimol/B2: 3.5717  Sterimol/B3: 3.90385
  Sterimol/B4: 7.09136  Sterimol/L: 9.98868 
 
 Surface and Volume Properties
  Accessible surface: 367.932  Positive charged surface: 204.028  Negative charged surface: 163.905  Volume: 177.875
  Hydrophobic surface: 234.536  Hydrophilic surface: 133.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00492440
CHEMBLOCK-ZINC00062211