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IBS-ZINC00171409

 MMsINC code: MMs01731083
Type: Neutral
Formula: C10H12O4
SMILES:   o1c(C)c(cc1\C=C(/CO)\C)C(O)=O
InChI:   InChI=1/C10H12O4/c1-6(5-11)3-8-4-9(10(12)13)7(2)14-8/h3-4,11H,5H2,1-2H3,(H,12,13)/b6-3-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.202 g/mol  logS: -1.71303  SlogP: 1.68182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305565  Sterimol/B1: 2.25302  Sterimol/B2: 2.51617  Sterimol/B3: 2.63003
  Sterimol/B4: 6.06568  Sterimol/L: 12.2724 
 
 Surface and Volume Properties
  Accessible surface: 401.966  Positive charged surface: 256.87  Negative charged surface: 145.096  Volume: 186.5
  Hydrophobic surface: 254.271  Hydrophilic surface: 147.695
 
 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


MMs01731084
IBS-ZINC00171409