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AURORAFEINCHEMIE-ZINC02146664

 MMsINC code: MMs00451557
Type: Ionized
Formula: C22H20NO6-
SMILES:   O1c2c(ccc(OCC(=O)NC(C(=O)[O-])c3ccccc3)c2C)C(C)=C(C)C1=O
InChI:   InChI=1/C22H21NO6/c1-12-13(2)22(27)29-20-14(3)17(10-9-16(12)20)28-11-18(24)23-19(21(25)26)15-7-5-4-6-8-15/h4-10,19H,11H2,1-3H3,(H,23,24)(H,25,26)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.403 g/mol  logS: -5.52596  SlogP: 1.78912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527885  Sterimol/B1: 2.06287  Sterimol/B2: 3.64105  Sterimol/B3: 5.33758
  Sterimol/B4: 6.8083  Sterimol/L: 19.3594 
 
 Surface and Volume Properties
  Accessible surface: 668.901  Positive charged surface: 370.214  Negative charged surface: 298.687  Volume: 369.375
  Hydrophobic surface: 495.172  Hydrophilic surface: 173.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00451556
AURORAFEINCHEMIE-ZINC02146664