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NCID-ZINC01868599

 MMsINC code: MMs02375659
Type: Neutral
Formula: C12H15NO4
SMILES:   O(C(=O)c1c(\C=C\C(O)=O)c([nH]c1C)C)CC
InChI:   InChI=1/C12H15NO4/c1-4-17-12(16)11-8(3)13-7(2)9(11)5-6-10(14)15/h5-6,13H,4H2,1-3H3,(H,14,15)/b6-5+

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Potential Energy
Epot(MMFF94)=34.0549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.255 g/mol  logS: -1.63904  SlogP: 1.90604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085384  Sterimol/B1: 2.55283  Sterimol/B2: 3.51278  Sterimol/B3: 4.53126
  Sterimol/B4: 7.26827  Sterimol/L: 12.7027 
 
 Surface and Volume Properties
  Accessible surface: 485.354  Positive charged surface: 294.13  Negative charged surface: 191.224  Volume: 225.5
  Hydrophobic surface: 292.769  Hydrophilic surface: 192.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs02375660
NCID-ZINC01868599