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OAKWOOD-ZINC02146885

 MMsINC code: MMs02543322
Type: Ionized
Formula: C9H9O4-
SMILES:   O(C)c1ccc(cc1O)CC(=O)[O-]
InChI:   InChI=1/C9H10O4/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4,10H,5H2,1H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.167 g/mol  logS: -1.36463  SlogP: -0.30683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058215  Sterimol/B1: 2.94174  Sterimol/B2: 2.94265  Sterimol/B3: 3.2248
  Sterimol/B4: 5.05211  Sterimol/L: 11.8628 
 
 Surface and Volume Properties
  Accessible surface: 364.136  Positive charged surface: 218.924  Negative charged surface: 145.212  Volume: 164.875
  Hydrophobic surface: 230.215  Hydrophilic surface: 133.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02543321
OAKWOOD-ZINC02146885