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PUBCHEM-ZINC02566012

 MMsINC code: MMs02901956
Type: Ionized
Formula: C11H13O5-
SMILES:   O(C)c1cc(cc(OC)c1O)CCC(=O)[O-]
InChI:   InChI=1/C11H14O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h5-6,14H,3-4H2,1-2H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.22 g/mol  logS: -1.29693  SlogP: 0.09187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825123  Sterimol/B1: 2.287  Sterimol/B2: 2.91518  Sterimol/B3: 3.18545
  Sterimol/B4: 9.4405  Sterimol/L: 12.1621 
 
 Surface and Volume Properties
  Accessible surface: 444.068  Positive charged surface: 311.824  Negative charged surface: 132.244  Volume: 207.625
  Hydrophobic surface: 292.022  Hydrophilic surface: 152.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02901955
PUBCHEM-ZINC02566012