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AURORAFEINCHEMIE-ZINC04000382

 MMsINC code: MMs00460615
Type: Ionized
Formula: C20H19N2O5-
SMILES:   O(C)c1cc(OC)cc2n(C)c(cc12)C(=O)NC(C(=O)[O-])c1ccccc1
InChI:   InChI=1/C20H20N2O5/c1-22-15-9-13(26-2)10-17(27-3)14(15)11-16(22)19(23)21-18(20(24)25)12-7-5-4-6-8-12/h4-11,18H,1-3H3,(H,21,23)(H,24,25)/p-1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.381 g/mol  logS: -3.99279  SlogP: 1.8712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855983  Sterimol/B1: 2.08748  Sterimol/B2: 3.45025  Sterimol/B3: 5.16235
  Sterimol/B4: 8.55366  Sterimol/L: 17.0752 
 
 Surface and Volume Properties
  Accessible surface: 627.04  Positive charged surface: 401.838  Negative charged surface: 220.46  Volume: 344.875
  Hydrophobic surface: 497.372  Hydrophilic surface: 129.668
 
 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:


MMs00460614
AURORAFEINCHEMIE-ZINC04000382