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PUBCHEM-ZINC05829893

 MMsINC code: MMs03404840
Type: Ionized
Formula: C11H11O3-
SMILES:   O(C)c1ccc(cc1\C=C\C)C(=O)[O-]
InChI:   InChI=1/C11H12O3/c1-3-4-8-7-9(11(12)13)5-6-10(8)14-2/h3-7H,1-2H3,(H,12,13)/p-1/b4-3+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.206 g/mol  logS: -2.77875  SlogP: 1.0918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337505  Sterimol/B1: 2.46182  Sterimol/B2: 2.50039  Sterimol/B3: 5.64899
  Sterimol/B4: 5.95672  Sterimol/L: 11.2517 
 
 Surface and Volume Properties
  Accessible surface: 410.517  Positive charged surface: 246.961  Negative charged surface: 163.555  Volume: 191
  Hydrophobic surface: 305.675  Hydrophilic surface: 104.842
 
 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:


MMs03404839
PUBCHEM-ZINC05829893