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CHEMBRIDGE-ZINC04964617

MMsINC code: MMs00816091

Type: Ionized
Formula: C₂₀H₁₈N₂O₆-2

SMILES:

O=C([O-])c1cc(ccc1NC(=O)CC)-c1cc(C(=O)[O-])c(NC(=O)CC)cc1

InChI:

InChI=1/C20H20N2O6/c1-3-17(23)21-15-7-5-11(9-13(15)19(25)26)12-6-8-16(22-18(24)4-2)14(10-12)20(27)28/h5-10H,3-4H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1854 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.372 g/mol	logS: -5.0934	SlogP: 0.7776	Reactive groups: 0

Topological Properties
Globularity: 0.0213293	Sterimol/B1: 2.56256	Sterimol/B2: 3.99085	Sterimol/B3: 4.47761
Sterimol/B4: 6.10192	Sterimol/L: 21.8037

Surface and Volume Properties
Accessible surface: 646.22	Positive charged surface: 346.321	Negative charged surface: 294.267	Volume: 346.25
Hydrophobic surface: 379.238	Hydrophilic surface: 266.982

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 0

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:

MMs00816090
CHEMBRIDGE-ZINC04964617