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PUBCHEM-ZINC02029109

 MMsINC code: MMs02858379
Type: Ionized
Formula: C12H15O4-
SMILES:   O(C)c1cc(ccc1OC)C(CC)C(=O)[O-]
InChI:   InChI=1/C12H16O4/c1-4-9(12(13)14)8-5-6-10(15-2)11(7-8)16-3/h5-7,9H,4H2,1-3H3,(H,13,14)/p-1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.248 g/mol  logS: -2.49395  SlogP: 0.9473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190303  Sterimol/B1: 2.22347  Sterimol/B2: 4.1426  Sterimol/B3: 5.32684
  Sterimol/B4: 6.60584  Sterimol/L: 12.1949 
 
 Surface and Volume Properties
  Accessible surface: 446.781  Positive charged surface: 319.368  Negative charged surface: 127.413  Volume: 221.75
  Hydrophobic surface: 333.833  Hydrophilic surface: 112.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02858378
PUBCHEM-ZINC02029109