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PUBCHEM-ZINC06030329

 MMsINC code: MMs03502818
Type: Ionized
Formula: C14H17O2-
SMILES:   O=C([O-])C(C)c1ccc(cc1)CC=C(C)C
InChI:   InChI=1/C14H18O2/c1-10(2)4-5-12-6-8-13(9-7-12)11(3)14(15)16/h4,6-9,11H,5H2,1-3H3,(H,15,16)/p-1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.288 g/mol  logS: -4.01038  SlogP: 2.04867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11906  Sterimol/B1: 2.41454  Sterimol/B2: 2.50025  Sterimol/B3: 4.65171
  Sterimol/B4: 5.47429  Sterimol/L: 13.954 
 
 Surface and Volume Properties
  Accessible surface: 467.848  Positive charged surface: 280.916  Negative charged surface: 186.932  Volume: 236.625
  Hydrophobic surface: 357.403  Hydrophilic surface: 110.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03502817
PUBCHEM-ZINC06030329