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ACROSORGANICS-ZINC00002503

 MMsINC code: MMs00002704
Type: Neutral
Formula: C7H8O2
SMILES:   Oc1c(cccc1O)C
InChI:   InChI=1/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.139 g/mol  logS: -0.82145  SlogP: 1.40622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509691  Sterimol/B1: 2.02154  Sterimol/B2: 2.49247  Sterimol/B3: 3.8197
  Sterimol/B4: 4.37499  Sterimol/L: 8.7212 
 
 Surface and Volume Properties
  Accessible surface: 299.073  Positive charged surface: 184.878  Negative charged surface: 114.196  Volume: 122.875
  Hydrophobic surface: 209.183  Hydrophilic surface: 89.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.