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AURORAFEINCHEMIE-ZINC04000223

 MMsINC code: MMs00460490
Type: Neutral
Formula: C22H24N2O6
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)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.442 g/mol  logS: -3.84419  SlogP: 2.98897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117477  Sterimol/B1: 2.5673  Sterimol/B2: 3.5074  Sterimol/B3: 5.39909
  Sterimol/B4: 8.20616  Sterimol/L: 16.2887 
 
 Surface and Volume Properties
  Accessible surface: 686.542  Positive charged surface: 490.031  Negative charged surface: 191.188  Volume: 389.375
  Hydrophobic surface: 555.836  Hydrophilic surface: 130.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00460491
AURORAFEINCHEMIE-ZINC04000223