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MDPI-ZINC03846338

 MMsINC code: MMs02179812
Type: Neutral
Formula: C11H18O2
SMILES:   OC(=O)C1C2CCC(C1)(C)C2(C)C
InChI:   InChI=1/C11H18O2/c1-10(2)8-4-5-11(10,3)6-7(8)9(12)13/h7-8H,4-6H2,1-3H3,(H,12,13)/t7-,8+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.263 g/mol  logS: -3.39974  SlogP: 2.5334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.539162  Sterimol/B1: 2.52694  Sterimol/B2: 3.26151  Sterimol/B3: 5.13911
  Sterimol/B4: 5.61506  Sterimol/L: 9.76077 
 
 Surface and Volume Properties
  Accessible surface: 363.067  Positive charged surface: 252.421  Negative charged surface: 110.646  Volume: 190.125
  Hydrophobic surface: 237.965  Hydrophilic surface: 125.102
 
 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


MMs02179813
MDPI-ZINC03846338