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ENAMINE-ZINC04205449

 MMsINC code: MMs01533723
Type: Ionized
Formula: C13H17O2-
SMILES:   O=C([O-])c1ccc(cc1C(C)C)C(C)C
InChI:   InChI=1/C13H18O2/c1-8(2)10-5-6-11(13(14)15)12(7-10)9(3)4/h5-9H,1-4H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.277 g/mol  logS: -4.62345  SlogP: 2.2969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172299  Sterimol/B1: 2.38085  Sterimol/B2: 3.55087  Sterimol/B3: 4.97344
  Sterimol/B4: 5.69091  Sterimol/L: 11.0974 
 
 Surface and Volume Properties
  Accessible surface: 435.99  Positive charged surface: 269.777  Negative charged surface: 166.213  Volume: 221.375
  Hydrophobic surface: 288.195  Hydrophilic surface: 147.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01533722
ENAMINE-ZINC04205449