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MDPI-ZINC03846034

 MMsINC code: MMs02179478
Type: Neutral
Formula: C17H24O4
SMILES:   OC(C(O)c1ccccc1)C1CCC(C(O)=O)(C)C1(C)C
InChI:   InChI=1/C17H24O4/c1-16(2)12(9-10-17(16,3)15(20)21)14(19)13(18)11-7-5-4-6-8-11/h4-8,12-14,18-19H,9-10H2,1-3H3,(H,20,21)/t12-,13+,14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.375 g/mol  logS: -2.76837  SlogP: 2.7035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151356  Sterimol/B1: 2.02492  Sterimol/B2: 3.09529  Sterimol/B3: 4.88823
  Sterimol/B4: 6.20931  Sterimol/L: 14.5853 
 
 Surface and Volume Properties
  Accessible surface: 498.565  Positive charged surface: 304.837  Negative charged surface: 193.728  Volume: 289
  Hydrophobic surface: 339.382  Hydrophilic surface: 159.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02179479
MDPI-ZINC03846034