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ACROSORGANICS-ZINC03861058

 MMsINC code: MMs00015727
Type: Neutral
Formula: C12H8O
SMILES:   o1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.195 g/mol  logS: -4.67689  SlogP: 3.586  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.51572e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09915  Sterimol/B3: 2.86379
  Sterimol/B4: 4.85354  Sterimol/L: 11.9049 
 
 Surface and Volume Properties
  Accessible surface: 359.297  Positive charged surface: 183.808  Negative charged surface: 164.633  Volume: 167.125
  Hydrophobic surface: 347.022  Hydrophilic surface: 12.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.