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PUBCHEM-ZINC04202640

 MMsINC code: MMs03098939
Type: Ionized
Formula: C12H15O3-
SMILES:   Oc1cc(C)c(CC(C(=O)[O-])C)c(c1)C
InChI:   InChI=1/C12H16O3/c1-7-4-10(13)5-8(2)11(7)6-9(3)12(14)15/h4-5,9,13H,6H2,1-3H3,(H,14,15)/p-1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.249 g/mol  logS: -2.34578  SlogP: 0.93751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15224  Sterimol/B1: 2.26154  Sterimol/B2: 2.5394  Sterimol/B3: 4.21653
  Sterimol/B4: 7.43627  Sterimol/L: 12.2435 
 
 Surface and Volume Properties
  Accessible surface: 411.659  Positive charged surface: 224.487  Negative charged surface: 187.172  Volume: 210.625
  Hydrophobic surface: 263.742  Hydrophilic surface: 147.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03098938
PUBCHEM-ZINC04202640