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PUBCHEM-ZINC01998922

 MMsINC code: MMs02841385
Type: Neutral
Formula: C12H12O3
SMILES:   O(CCO)c1ccc2c(cccc2)c1O
InChI:   InChI=1/C12H12O3/c13-7-8-15-11-6-5-9-3-1-2-4-10(9)12(11)14/h1-6,13-14H,7-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.225 g/mol  logS: -2.74865  SlogP: 1.9165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193176  Sterimol/B1: 2.63137  Sterimol/B2: 2.68162  Sterimol/B3: 3.96102
  Sterimol/B4: 4.41345  Sterimol/L: 13.5683 
 
 Surface and Volume Properties
  Accessible surface: 422.842  Positive charged surface: 268.545  Negative charged surface: 143.226  Volume: 196.875
  Hydrophobic surface: 323.103  Hydrophilic surface: 99.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.