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ACROSORGANICS-ZINC01693360

 MMsINC code: MMs00011186
Type: Neutral
Formula: C8H10O
SMILES:   O(C)c1cc(ccc1)C
InChI:   InChI=1/C8H10O/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.167 g/mol  logS: -1.90918  SlogP: 2.00362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293375  Sterimol/B1: 2.37636  Sterimol/B2: 2.51228  Sterimol/B3: 2.77945
  Sterimol/B4: 5.08717  Sterimol/L: 10.5783 
 
 Surface and Volume Properties
  Accessible surface: 321.401  Positive charged surface: 216.528  Negative charged surface: 104.873  Volume: 136.125
  Hydrophobic surface: 311.207  Hydrophilic surface: 10.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.