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AURORAFEINCHEMIE-ZINC02146213

 MMsINC code: MMs00451524
Type: Ionized
Formula: C23H22NO6-
SMILES:   O1c2c(ccc(OCC(=O)NC(Cc3ccccc3)C(=O)[O-])c2C)C(C)=C(C)C1=O
InChI:   InChI=1/C23H23NO6/c1-13-14(2)23(28)30-21-15(3)19(10-9-17(13)21)29-12-20(25)24-18(22(26)27)11-16-7-5-4-6-8-16/h4-10,18H,11-12H2,1-3H3,(H,24,25)(H,26,27)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.43 g/mol  logS: -5.58743  SlogP: 1.56359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549949  Sterimol/B1: 3.23537  Sterimol/B2: 3.97193  Sterimol/B3: 4.75652
  Sterimol/B4: 7.49195  Sterimol/L: 18.0924 
 
 Surface and Volume Properties
  Accessible surface: 691.444  Positive charged surface: 401.04  Negative charged surface: 290.403  Volume: 385.375
  Hydrophobic surface: 524.85  Hydrophilic surface: 166.594
 
 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:


MMs00451523
AURORAFEINCHEMIE-ZINC02146213