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PUBCHEM-ZINC05964368

 MMsINC code: MMs03464748
Type: Neutral
Formula: C13H18O3
SMILES:   OC1(\C=C/C(=O)C)C(CC(=O)C=C1C)(C)C
InChI:   InChI=1/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5-/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=118.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.284 g/mol  logS: -1.72272  SlogP: 1.808  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.220479  Sterimol/B1: 2.18299  Sterimol/B2: 3.47851  Sterimol/B3: 3.72084
  Sterimol/B4: 7.3357  Sterimol/L: 12.0377 
 
 Surface and Volume Properties
  Accessible surface: 413.742  Positive charged surface: 255.665  Negative charged surface: 158.077  Volume: 224
  Hydrophobic surface: 312.391  Hydrophilic surface: 101.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.