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NCID-ZINC05051845

 MMsINC code: MMs02433529
Type: Neutral
Formula: C10H12O
SMILES:   O=CC(C)(C)c1ccccc1
InChI:   InChI=1/C10H12O/c1-10(2,8-11)9-6-4-3-5-7-9/h3-8H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.205 g/mol  logS: -1.856  SlogP: 2.1631  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.185655  Sterimol/B1: 2.32605  Sterimol/B2: 3.56547  Sterimol/B3: 3.84054
  Sterimol/B4: 4.98451  Sterimol/L: 9.96488 
 
 Surface and Volume Properties
  Accessible surface: 342.947  Positive charged surface: 200.952  Negative charged surface: 141.995  Volume: 161.875
  Hydrophobic surface: 261.828  Hydrophilic surface: 81.119
 
 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.