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CHEMBRIDGE-ZINC01216811

MMsINC code: MMs00689574

Type: Ionized
Formula: C₂₂H₂₂N₂O₆-2

SMILES:

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

InChI:

InChI=1/C22H24N2O6/c1-3-5-19(25)23-17-9-7-13(11-15(17)21(27)28)14-8-10-18(16(12-14)22(29)30)24-20(26)6-4-2/h7-12H,3-6H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6896 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 410.426 g/mol	logS: -6.12384	SlogP: 1.5578	Reactive groups: 0

Topological Properties
Globularity: 0.0161892	Sterimol/B1: 2.81095	Sterimol/B2: 3.73139	Sterimol/B3: 5.0984
Sterimol/B4: 5.49207	Sterimol/L: 24.1764

Surface and Volume Properties
Accessible surface: 713.542	Positive charged surface: 405.639	Negative charged surface: 303.031	Volume: 380.75
Hydrophobic surface: 445.067	Hydrophilic surface: 268.475

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:

MMs00689573
CHEMBRIDGE-ZINC01216811