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MDPI-ZINC03846445

 MMsINC code: MMs02179925
Type: Neutral
Formula: C12H18O3
SMILES:   O=C1C2(CCC(C2(C)C)C1CC(O)=O)C
InChI:   InChI=1/C12H18O3/c1-11(2)8-4-5-12(11,3)10(15)7(8)6-9(13)14/h7-8H,4-6H2,1-3H3,(H,13,14)/t7-,8-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.273 g/mol  logS: -1.83759  SlogP: 2.1025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.359016  Sterimol/B1: 2.19125  Sterimol/B2: 3.40625  Sterimol/B3: 5.36268
  Sterimol/B4: 5.88185  Sterimol/L: 11.1853 
 
 Surface and Volume Properties
  Accessible surface: 391.404  Positive charged surface: 246.825  Negative charged surface: 144.579  Volume: 208.75
  Hydrophobic surface: 224.808  Hydrophilic surface: 166.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02179926
MDPI-ZINC03846445