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IBS-ZINC01755023

 MMsINC code: MMs01772858
Type: Tautomer
Formula: C22H20N2O7
SMILES:   O=C1/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/h4-11,19,27H,2-3,12H2,1H3,(H,25,26)/b20-18-/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=93.8546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.409 g/mol  logS: -5.20628  SlogP: 3.28522  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.189876  Sterimol/B1: 2.72735  Sterimol/B2: 5.01174  Sterimol/B3: 6.10317
  Sterimol/B4: 7.59915  Sterimol/L: 15.8316 
 
 Surface and Volume Properties
  Accessible surface: 626.879  Positive charged surface: 339.794  Negative charged surface: 287.086  Volume: 374.875
  Hydrophobic surface: 343.16  Hydrophilic surface: 283.719
 
 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