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MDPI-ZINC03845478

 MMsINC code: MMs02178807
Type: Neutral
Formula: C11H18O
SMILES:   O=C1C2(CCC(C2(C)C)C1C)C
InChI:   InChI=1/C11H18O/c1-7-8-5-6-11(4,9(7)12)10(8,2)3/h7-8H,5-6H2,1-4H3/t7-,8-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=82.0052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.264 g/mol  logS: -2.28704  SlogP: 2.6477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.608617  Sterimol/B1: 3.93526  Sterimol/B2: 4.21176  Sterimol/B3: 4.31546
  Sterimol/B4: 4.48482  Sterimol/L: 8.96205 
 
 Surface and Volume Properties
  Accessible surface: 349.749  Positive charged surface: 235.658  Negative charged surface: 114.091  Volume: 183.125
  Hydrophobic surface: 254.186  Hydrophilic surface: 95.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.