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MDPI-ZINC03845919

 MMsINC code: MMs02179317
Type: Neutral
Formula: C11H18O3
SMILES:   OC(=O)C1CCC(C(=O)C)(C)C1(C)C
InChI:   InChI=1/C11H18O3/c1-7(12)11(4)6-5-8(9(13)14)10(11,2)3/h8H,5-6H2,1-4H3,(H,13,14)/t8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.262 g/mol  logS: -1.42441  SlogP: 2.1025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.451861  Sterimol/B1: 2.4265  Sterimol/B2: 2.97691  Sterimol/B3: 4.95444
  Sterimol/B4: 5.29061  Sterimol/L: 10.5323 
 
 Surface and Volume Properties
  Accessible surface: 371.392  Positive charged surface: 235.611  Negative charged surface: 135.781  Volume: 198.125
  Hydrophobic surface: 226.378  Hydrophilic surface: 145.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02179318
MDPI-ZINC03845919