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PUBCHEM-ZINC05157447

 MMsINC code: MMs03213903
Type: Neutral
Formula: C8H9NO4
SMILES:   O=C1NC(=O)C(=C)C1CCC(O)=O
InChI:   InChI=1/C8H9NO4/c1-4-5(2-3-6(10)11)8(13)9-7(4)12/h5H,1-3H2,(H,10,11)(H,9,12,13)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-2.66498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.163 g/mol  logS: -0.64109  SlogP: -0.32  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874253  Sterimol/B1: 2.16306  Sterimol/B2: 2.96794  Sterimol/B3: 3.18823
  Sterimol/B4: 6.15158  Sterimol/L: 11.937 
 
 Surface and Volume Properties
  Accessible surface: 358.666  Positive charged surface: 200.398  Negative charged surface: 158.267  Volume: 158.5
  Hydrophobic surface: 104.423  Hydrophilic surface: 254.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03213904
PUBCHEM-ZINC05157447