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ACROSORGANICS-ZINC00388437

 MMsINC code: MMs00007008
Type: Neutral
Formula: C6H6O3
SMILES:   Oc1cc(O)ccc1O
InChI:   InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.111 g/mol  logS: -0.29903  SlogP: 0.8034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240716  Sterimol/B1: 2.13024  Sterimol/B2: 2.43948  Sterimol/B3: 2.86344
  Sterimol/B4: 4.85344  Sterimol/L: 8.89524 
 
 Surface and Volume Properties
  Accessible surface: 288.48  Positive charged surface: 175.146  Negative charged surface: 113.334  Volume: 111.25
  Hydrophobic surface: 139.194  Hydrophilic surface: 149.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.