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NCID-ZINC01587522

 MMsINC code: MMs02243324
Type: Neutral
Formula: C12H15NO4
SMILES:   O(C(=O)c1[nH]c(C)c(\C=C\C(O)=O)c1C)CC
InChI:   InChI=1/C12H15NO4/c1-4-17-12(16)11-7(2)9(8(3)13-11)5-6-10(14)15/h5-6,13H,4H2,1-3H3,(H,14,15)/b6-5+

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Potential Energy
Epot(MMFF94)=18.2411 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: 0.0310188  Sterimol/B1: 2.64406  Sterimol/B2: 2.85137  Sterimol/B3: 3.93082
  Sterimol/B4: 5.22947  Sterimol/L: 16.291 
 
 Surface and Volume Properties
  Accessible surface: 476.147  Positive charged surface: 301.987  Negative charged surface: 174.16  Volume: 226.75
  Hydrophobic surface: 283.231  Hydrophilic surface: 192.916
 
 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


MMs02243325
NCID-ZINC01587522