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IBS-ZINC02321607

 MMsINC code: MMs01831792
Type: Ionized
Formula: C18H19N2O6-
SMILES:   O(C)c1ccc(N2C(=O)C(N(C(=O)CCC(=O)[O-])CC=C)CC2=O)cc1
InChI:   InChI=1/C18H20N2O6/c1-3-10-19(15(21)8-9-17(23)24)14-11-16(22)20(18(14)25)12-4-6-13(26-2)7-5-12/h3-7,14H,1,8-11H2,2H3,(H,23,24)/p-1/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=49.7013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.358 g/mol  logS: -2.53237  SlogP: -0.1282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157989  Sterimol/B1: 4.24746  Sterimol/B2: 4.62473  Sterimol/B3: 5.00432
  Sterimol/B4: 6.80792  Sterimol/L: 16.7362 
 
 Surface and Volume Properties
  Accessible surface: 609.056  Positive charged surface: 364.396  Negative charged surface: 244.66  Volume: 331.625
  Hydrophobic surface: 383.887  Hydrophilic surface: 225.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs01831791
IBS-ZINC02321607