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CHEMDIV-ZINC00214703

 MMsINC code: MMs00841434
Type: Ionized
Formula: C14H13O5-
SMILES:   o1c(ccc1COc1ccc(OCC)cc1)C(=O)[O-]
InChI:   InChI=1/C14H14O5/c1-2-17-10-3-5-11(6-4-10)18-9-12-7-8-13(19-12)14(15)16/h3-8H,2,9H2,1H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.253 g/mol  logS: -3.71509  SlogP: 1.8872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118378  Sterimol/B1: 2.46595  Sterimol/B2: 2.74714  Sterimol/B3: 3.88581
  Sterimol/B4: 4.39275  Sterimol/L: 18.3586 
 
 Surface and Volume Properties
  Accessible surface: 511.946  Positive charged surface: 280.419  Negative charged surface: 231.526  Volume: 243.5
  Hydrophobic surface: 372  Hydrophilic surface: 139.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00841433
CHEMDIV-ZINC00214703