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PUBCHEM-ZINC05767986

 MMsINC code: MMs03380518
Type: Neutral
Formula: C13H18O2
SMILES:   OC(=O)C1(C2C1C=CC2=C(CC)CC)C
InChI:   InChI=1/C13H18O2/c1-4-8(5-2)9-6-7-10-11(9)13(10,3)12(14)15/h6-7,10-11H,4-5H2,1-3H3,(H,14,15)/t10-,11+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=38.2474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.285 g/mol  logS: -2.3716  SlogP: 3.0097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228854  Sterimol/B1: 2.32857  Sterimol/B2: 2.36937  Sterimol/B3: 4.91893
  Sterimol/B4: 6.54681  Sterimol/L: 11.5399 
 
 Surface and Volume Properties
  Accessible surface: 424.249  Positive charged surface: 272.004  Negative charged surface: 152.245  Volume: 222.625
  Hydrophobic surface: 292.538  Hydrophilic surface: 131.711
 
 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


MMs03380519
PUBCHEM-ZINC05767986