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ACROSORGANICS-ZINC04262122

 MMsINC code: MMs00017252
Type: Ionized
Formula: C11H15O4-
SMILES:   OC1C(O)C(=CC=C1C(C)(C)C)C(=O)[O-]
InChI:   InChI=1/C11H16O4/c1-11(2,3)7-5-4-6(10(14)15)8(12)9(7)13/h4-5,8-9,12-13H,1-3H3,(H,14,15)/p-1/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.237 g/mol  logS: -2.17443  SlogP: -0.6294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144443  Sterimol/B1: 2.72632  Sterimol/B2: 3.19282  Sterimol/B3: 3.97623
  Sterimol/B4: 4.91846  Sterimol/L: 11.7189 
 
 Surface and Volume Properties
  Accessible surface: 394.373  Positive charged surface: 234.769  Negative charged surface: 159.603  Volume: 201.625
  Hydrophobic surface: 210.014  Hydrophilic surface: 184.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00017251
ACROSORGANICS-ZINC04262122