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AURORAFEINCHEMIE-ZINC04000223

 MMsINC code: MMs00460491
Type: Ionized
Formula: C22H23N2O6-
SMILES:   O(C)c1c(OC)c2n(C)c(cc2cc1OC)C(=O)NC(Cc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C22H24N2O6/c1-24-16(11-14-12-17(28-2)19(29-3)20(30-4)18(14)24)21(25)23-15(22(26)27)10-13-8-6-5-7-9-13/h5-9,11-12,15H,10H2,1-4H3,(H,23,25)(H,26,27)/p-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.434 g/mol  logS: -4.10464  SlogP: 1.65427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167577  Sterimol/B1: 2.71279  Sterimol/B2: 2.76683  Sterimol/B3: 6.81329
  Sterimol/B4: 7.39129  Sterimol/L: 15.3891 
 
 Surface and Volume Properties
  Accessible surface: 670.568  Positive charged surface: 467.845  Negative charged surface: 196.963  Volume: 389.625
  Hydrophobic surface: 551.595  Hydrophilic surface: 118.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00460490
AURORAFEINCHEMIE-ZINC04000223