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AURORAFEINCHEMIE-ZINC06667085

 MMsINC code: MMs00479544
Type: Ionized
Formula: C13H17O5-
SMILES:   O(C)c1c(OC)cc(cc1OC)C(CC)C(=O)[O-]
InChI:   InChI=1/C13H18O5/c1-5-9(13(14)15)8-6-10(16-2)12(18-4)11(7-8)17-3/h6-7,9H,5H2,1-4H3,(H,14,15)/p-1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.274 g/mol  logS: -2.54433  SlogP: 0.9559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249884  Sterimol/B1: 2.33476  Sterimol/B2: 4.63398  Sterimol/B3: 6.62179
  Sterimol/B4: 6.94029  Sterimol/L: 11.9149 
 
 Surface and Volume Properties
  Accessible surface: 488.439  Positive charged surface: 375.01  Negative charged surface: 113.429  Volume: 245.75
  Hydrophobic surface: 371.578  Hydrophilic surface: 116.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00479543
AURORAFEINCHEMIE-ZINC06667085