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IBS-ZINC01755023

 MMsINC code: MMs01772857
Type: Tautomer
Formula: C22H20N2O7
SMILES:   OC1=C(C(=O)c2ccc(cc2)C)C(N(CCCC(O)=O)C1=O)c1ccc([N+](=O)[O-]
)cc1
InChI:   InChI=1/C22H20N2O7/c1-13-4-6-15(7-5-13)20(27)18-19(14-8-10-16(11-9-14)24(30)31)23(22(29)21(18)28)12-2-3-17(25)26/h4-11,19,28H,2-3,12H2,1H3,(H,25,26)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=90.0486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.409 g/mol  logS: -5.20628  SlogP: 3.44182  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.150453  Sterimol/B1: 2.51831  Sterimol/B2: 5.31601  Sterimol/B3: 6.57877
  Sterimol/B4: 7.1007  Sterimol/L: 17.6935 
 
 Surface and Volume Properties
  Accessible surface: 663.796  Positive charged surface: 350.654  Negative charged surface: 313.143  Volume: 378.5
  Hydrophobic surface: 383.938  Hydrophilic surface: 279.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01772856
IBS-ZINC01755023