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PUBCHEM-ZINC05767978

 MMsINC code: MMs03380509
Type: Neutral
Formula: C12H16O2
SMILES:   OC(=O)C1C2C1C=CC2=C(CC)CC
InChI:   InChI=1/C12H16O2/c1-3-7(4-2)8-5-6-9-10(8)11(9)12(13)14/h5-6,9-11H,3-4H2,1-2H3,(H,13,14)/t9-,10+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=27.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.258 g/mol  logS: -2.16983  SlogP: 2.6196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192256  Sterimol/B1: 2.20216  Sterimol/B2: 3.22671  Sterimol/B3: 4.57838
  Sterimol/B4: 6.24787  Sterimol/L: 11.7735 
 
 Surface and Volume Properties
  Accessible surface: 414.421  Positive charged surface: 258.872  Negative charged surface: 155.549  Volume: 206.375
  Hydrophobic surface: 274.261  Hydrophilic surface: 140.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03380510
PUBCHEM-ZINC05767978