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MDPI-ZINC02001392

 MMsINC code: MMs02176187
Type: Neutral
Formula: C12H16O2
SMILES:   OC(=O)CCC(C)c1ccc(cc1)C
InChI:   InChI=1/C12H16O2/c1-9-3-6-11(7-4-9)10(2)5-8-12(13)14/h3-4,6-7,10H,5,8H2,1-2H3,(H,13,14)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.258 g/mol  logS: -2.80203  SlogP: 2.96332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110854  Sterimol/B1: 3.21819  Sterimol/B2: 3.34136  Sterimol/B3: 3.57462
  Sterimol/B4: 4.82703  Sterimol/L: 14.0422 
 
 Surface and Volume Properties
  Accessible surface: 423.907  Positive charged surface: 262.533  Negative charged surface: 161.374  Volume: 204.25
  Hydrophobic surface: 307.253  Hydrophilic surface: 116.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02176188
MDPI-ZINC02001392