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PUBCHEM-ZINC01459703

 MMsINC code: MMs02808461
Type: Ionized
Formula: C12H15O3-
SMILES:   O(C(C(=O)[O-])(C)C)c1ccc(cc1)CC
InChI:   InChI=1/C12H16O3/c1-4-9-5-7-10(8-6-9)15-12(2,3)11(13)14/h5-8H,4H2,1-3H3,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.249 g/mol  logS: -3.33511  SlogP: 1.15627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097025  Sterimol/B1: 3.50106  Sterimol/B2: 3.83268  Sterimol/B3: 4.27549
  Sterimol/B4: 4.37673  Sterimol/L: 13.5373 
 
 Surface and Volume Properties
  Accessible surface: 431.847  Positive charged surface: 255.792  Negative charged surface: 176.055  Volume: 212.5
  Hydrophobic surface: 307.55  Hydrophilic surface: 124.297
 
 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:


MMs02808460
PUBCHEM-ZINC01459703