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ASINEX-ZINC06008965

 MMsINC code: MMs00441549
Type: Ionized
Formula: C14H19O3-
SMILES:   O(C(C(=O)[O-])(C)C)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C14H20O3/c1-9(2)11-7-6-10(3)8-12(11)17-14(4,5)13(15)16/h6-9H,1-5H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.303 g/mol  logS: -4.0108  SlogP: 2.02572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203813  Sterimol/B1: 2.21573  Sterimol/B2: 3.59804  Sterimol/B3: 4.20943
  Sterimol/B4: 8.53316  Sterimol/L: 10.9773 
 
 Surface and Volume Properties
  Accessible surface: 472.886  Positive charged surface: 289.069  Negative charged surface: 183.817  Volume: 248.375
  Hydrophobic surface: 338.253  Hydrophilic surface: 134.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00441548
ASINEX-ZINC06008965