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AURORAFEINCHEMIE-ZINC02094337

 MMsINC code: MMs00449578
Type: Ionized
Formula: C22H20NO6-
SMILES:   O1c2c(ccc(OC(C(=O)NC(C(=O)[O-])c3ccccc3)C)c2)C(C)=C(C)C1=O
InChI:   InChI=1/C22H21NO6/c1-12-13(2)22(27)29-18-11-16(9-10-17(12)18)28-14(3)20(24)23-19(21(25)26)15-7-5-4-6-8-15/h4-11,14,19H,1-3H3,(H,23,24)(H,25,26)/p-1/t14-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.403 g/mol  logS: -5.6927  SlogP: 1.8692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101834  Sterimol/B1: 3.22049  Sterimol/B2: 4.56314  Sterimol/B3: 6.1858
  Sterimol/B4: 6.1955  Sterimol/L: 17.8878 
 
 Surface and Volume Properties
  Accessible surface: 668.869  Positive charged surface: 355.744  Negative charged surface: 313.125  Volume: 369.5
  Hydrophobic surface: 478.499  Hydrophilic surface: 190.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00449577
AURORAFEINCHEMIE-ZINC02094337