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OAKWOOD-ZINC02554059

 MMsINC code: MMs02545964
Type: Ionized
Formula: C14H13O5-
SMILES:   o1c(ccc1COc1ccccc1OCC)C(=O)[O-]
InChI:   InChI=1/C14H14O5/c1-2-17-11-5-3-4-6-12(11)18-9-10-7-8-13(19-10)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)=61.2491 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: 0.0540304  Sterimol/B1: 2.50549  Sterimol/B2: 3.1386  Sterimol/B3: 3.23307
  Sterimol/B4: 8.03506  Sterimol/L: 14.9308 
 
 Surface and Volume Properties
  Accessible surface: 480.691  Positive charged surface: 260.292  Negative charged surface: 220.4  Volume: 242
  Hydrophobic surface: 340.266  Hydrophilic surface: 140.425
 
 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:


MMs02545963
OAKWOOD-ZINC02554059