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ACROSORGANICS-ZINC00153644

 MMsINC code: MMs00004764
Type: Neutral
Formula: C12H14O5
SMILES:   O(C)c1c(OC)c(OC)ccc1\C=C\C(O)=O
InChI:   InChI=1/C12H14O5/c1-15-9-6-4-8(5-7-10(13)14)11(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b7-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.239 g/mol  logS: -2.01124  SlogP: 1.8102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705824  Sterimol/B1: 2.00938  Sterimol/B2: 2.83332  Sterimol/B3: 3.63047
  Sterimol/B4: 7.69323  Sterimol/L: 13.8092 
 
 Surface and Volume Properties
  Accessible surface: 468.209  Positive charged surface: 344.992  Negative charged surface: 123.217  Volume: 224
  Hydrophobic surface: 347.511  Hydrophilic surface: 120.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00004765
ACROSORGANICS-ZINC00153644