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AURORAFEINCHEMIE-ZINC06667084

 MMsINC code: MMs00479542
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8473 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: 0.107393  Sterimol/B1: 2.6183  Sterimol/B2: 5.13678  Sterimol/B3: 5.20934
  Sterimol/B4: 6.45096  Sterimol/L: 13.2435 
 
 Surface and Volume Properties
  Accessible surface: 491.517  Positive charged surface: 371.26  Negative charged surface: 120.258  Volume: 245.875
  Hydrophobic surface: 376.765  Hydrophilic surface: 114.752
 
 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:


MMs00479541
AURORAFEINCHEMIE-ZINC06667084