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CHEMBRIDGE-ZINC00270766

 MMsINC code: MMs00599229
Type: Neutral
Formula: C11H14O2
SMILES:   o1cccc1\C=C\C(=O)C(C)(C)C
InChI:   InChI=1/C11H14O2/c1-11(2,3)10(12)7-6-9-5-4-8-13-9/h4-8H,1-3H3/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.231 g/mol  logS: -2.55985  SlogP: 2.908  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0783871  Sterimol/B1: 2.87691  Sterimol/B2: 3.62365  Sterimol/B3: 3.62466
  Sterimol/B4: 4.58473  Sterimol/L: 13.2827 
 
 Surface and Volume Properties
  Accessible surface: 406.709  Positive charged surface: 225.079  Negative charged surface: 181.63  Volume: 191.875
  Hydrophobic surface: 320.371  Hydrophilic surface: 86.338
 
 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.