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MDPI-ZINC03846441

 MMsINC code: MMs02179919
Type: Neutral
Formula: C13H20O3
SMILES:   O=C1C2(CCC(C2(C)C)C1CCC(O)=O)C
InChI:   InChI=1/C13H20O3/c1-12(2)9-6-7-13(12,3)11(16)8(9)4-5-10(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)/t8-,9-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.3 g/mol  logS: -2.03936  SlogP: 2.4926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250155  Sterimol/B1: 2.56054  Sterimol/B2: 3.29709  Sterimol/B3: 5.13115
  Sterimol/B4: 5.59528  Sterimol/L: 12.184 
 
 Surface and Volume Properties
  Accessible surface: 418.213  Positive charged surface: 278.022  Negative charged surface: 140.191  Volume: 225
  Hydrophobic surface: 251.461  Hydrophilic surface: 166.752
 
 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


MMs02179920
MDPI-ZINC03846441