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PUBCHEM-ZINC05963715

 MMsINC code: MMs03464094
Type: Neutral
Formula: C15H22O2
SMILES:   OC(=O)/C/1=C/CCC(C2C(CC\1)C(C2)(C)C)=C
InChI:   InChI=1/C15H22O2/c1-10-5-4-6-11(14(16)17)7-8-13-12(10)9-15(13,2)3/h6,12-13H,1,4-5,7-9H2,2-3H3,(H,16,17)/b11-6-/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=143.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.339 g/mol  logS: -4.52721  SlogP: 3.7899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.415702  Sterimol/B1: 3.47216  Sterimol/B2: 4.1077  Sterimol/B3: 4.36913
  Sterimol/B4: 4.93678  Sterimol/L: 10.647 
 
 Surface and Volume Properties
  Accessible surface: 418.411  Positive charged surface: 257.579  Negative charged surface: 123.732  Volume: 244.125
  Hydrophobic surface: 290.907  Hydrophilic surface: 127.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03464095
PUBCHEM-ZINC05963715