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AURORAFEINCHEMIE-ZINC04000339

 MMsINC code: MMs00460581
Type: Neutral
Formula: C18H24N2O6
SMILES:   O(C)c1c(OC)c2n(C)c(cc2cc1OC)C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C18H24N2O6/c1-9(2)13(18(22)23)19-17(21)11-7-10-8-12(24-4)15(25-5)16(26-6)14(10)20(11)3/h7-9,13H,1-6H3,(H,19,21)(H,22,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.398 g/mol  logS: -2.74557  SlogP: 2.4023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597006  Sterimol/B1: 2.4698  Sterimol/B2: 4.74851  Sterimol/B3: 4.99851
  Sterimol/B4: 6.54365  Sterimol/L: 16.8768 
 
 Surface and Volume Properties
  Accessible surface: 620.887  Positive charged surface: 474.798  Negative charged surface: 140.98  Volume: 344
  Hydrophobic surface: 459.842  Hydrophilic surface: 161.045
 
 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


MMs00460582
AURORAFEINCHEMIE-ZINC04000339