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PUBCHEM-ZINC05831569

 MMsINC code: MMs03405877
Type: Neutral
Formula: C13H16O2
SMILES:   OC(=O)\C=C/c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C13H16O2/c1-13(2,3)11-7-4-10(5-8-11)6-9-12(14)15/h4-9H,1-3H3,(H,14,15)/b9-6-

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Potential Energy
Epot(MMFF94)=72.2272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.269 g/mol  logS: -3.87968  SlogP: 3.0819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112528  Sterimol/B1: 2.08059  Sterimol/B2: 3.50518  Sterimol/B3: 4.6639
  Sterimol/B4: 4.70596  Sterimol/L: 12.3236 
 
 Surface and Volume Properties
  Accessible surface: 424.21  Positive charged surface: 264.293  Negative charged surface: 159.916  Volume: 214.25
  Hydrophobic surface: 293.206  Hydrophilic surface: 131.004
 
 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.