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NCID-ZINC01765759

 MMsINC code: MMs02369611
Type: Ionized
Formula: C12H15O3-
SMILES:   O(C)c1cc(ccc1)C(CC(=O)[O-])(C)C
InChI:   InChI=1/C12H16O3/c1-12(2,8-11(13)14)9-5-4-6-10(7-9)15-3/h4-7H,8H2,1-3H3,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.249 g/mol  logS: -2.63894  SlogP: 1.1128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911896  Sterimol/B1: 2.31203  Sterimol/B2: 2.39164  Sterimol/B3: 4.92855
  Sterimol/B4: 5.84166  Sterimol/L: 13.421 
 
 Surface and Volume Properties
  Accessible surface: 420.631  Positive charged surface: 267.097  Negative charged surface: 153.534  Volume: 213.25
  Hydrophobic surface: 299.633  Hydrophilic surface: 120.998
 
 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:


MMs02369610
NCID-ZINC01765759