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AURORAFEINCHEMIE-ZINC05023690

 MMsINC code: MMs00471988
Type: Neutral
Formula: C12H13NO4
SMILES:   O(C)c1ccc(cc1)\C=C(\NC(=O)C)/C(O)=O
InChI:   InChI=1/C12H13NO4/c1-8(14)13-11(12(15)16)7-9-3-5-10(17-2)6-4-9/h3-7H,1-2H3,(H,13,14)(H,15,16)/b11-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.239 g/mol  logS: -2.15596  SlogP: 1.2568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340613  Sterimol/B1: 2.20014  Sterimol/B2: 2.46326  Sterimol/B3: 3.26735
  Sterimol/B4: 7.71857  Sterimol/L: 13.8111 
 
 Surface and Volume Properties
  Accessible surface: 446.556  Positive charged surface: 278.419  Negative charged surface: 168.137  Volume: 219.75
  Hydrophobic surface: 305.75  Hydrophilic surface: 140.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs00471989
AURORAFEINCHEMIE-ZINC05023690