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PUBCHEM-ZINC05416132

 MMsINC code: MMs03262005
Type: Ionized
Formula: C9H9O3-
SMILES:   OC(C(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C9H10O3/c1-6-2-4-7(5-3-6)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)/p-1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.168 g/mol  logS: -1.88611  SlogP: -0.12618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665168  Sterimol/B1: 2.90441  Sterimol/B2: 3.03094  Sterimol/B3: 3.56133
  Sterimol/B4: 3.7933  Sterimol/L: 11.0819 
 
 Surface and Volume Properties
  Accessible surface: 351.215  Positive charged surface: 180.973  Negative charged surface: 170.242  Volume: 157
  Hydrophobic surface: 230.491  Hydrophilic surface: 120.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03262004
PUBCHEM-ZINC05416132