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AURORAFEINCHEMIE-ZINC04046722

 MMsINC code: MMs00464660
Type: Ionized
Formula: C22H20NO6-
SMILES:   O1c2c(ccc(OC(C(=O)NC(C(=O)[O-])c3ccccc3)C)c2)C(=CC1=O)CC
InChI:   InChI=1/C22H21NO6/c1-3-14-11-19(24)29-18-12-16(9-10-17(14)18)28-13(2)21(25)23-20(22(26)27)15-7-5-4-6-8-15/h4-13,20H,3H2,1-2H3,(H,23,25)(H,26,27)/p-1/t13-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.403 g/mol  logS: -6.19097  SlogP: 1.8692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143478  Sterimol/B1: 2.58486  Sterimol/B2: 3.52915  Sterimol/B3: 6.27416
  Sterimol/B4: 7.56258  Sterimol/L: 16.8418 
 
 Surface and Volume Properties
  Accessible surface: 648.505  Positive charged surface: 353.469  Negative charged surface: 295.036  Volume: 368.25
  Hydrophobic surface: 435.102  Hydrophilic surface: 213.403
 
 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:


MMs00464659
AURORAFEINCHEMIE-ZINC04046722