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ACROSORGANICS-ZINC00153644

 MMsINC code: MMs00004765
Type: Ionized
Formula: C12H13O5-
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)/p-1/b7-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.231 g/mol  logS: -2.27169  SlogP: 0.4755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918221  Sterimol/B1: 2.36975  Sterimol/B2: 2.93029  Sterimol/B3: 3.49213
  Sterimol/B4: 6.72826  Sterimol/L: 13.7726 
 
 Surface and Volume Properties
  Accessible surface: 458.935  Positive charged surface: 325.738  Negative charged surface: 133.198  Volume: 223.375
  Hydrophobic surface: 333.963  Hydrophilic surface: 124.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00004764
ACROSORGANICS-ZINC00153644