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MICROSOURCE-ZINC03782203

 MMsINC code: MMs02188083
Type: Ionized
Formula: C13H13O3-
SMILES:   OC/1c2c(CCC\C\1=C\C(=O)[O-])cccc2
InChI:   InChI=1/C13H14O3/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16/h1-2,4,7-8,13,16H,3,5-6H2,(H,14,15)/p-1/b10-8+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.244 g/mol  logS: -2.82206  SlogP: 0.82807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226631  Sterimol/B1: 3.85804  Sterimol/B2: 4.09197  Sterimol/B3: 4.19262
  Sterimol/B4: 4.66817  Sterimol/L: 12.2419 
 
 Surface and Volume Properties
  Accessible surface: 411.834  Positive charged surface: 227.988  Negative charged surface: 183.846  Volume: 211
  Hydrophobic surface: 276.505  Hydrophilic surface: 135.329
 
 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:


MMs02188082
MICROSOURCE-ZINC03782203