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IBS-ZINC04042470

MMsINC code: MMs01877125

Type: Ionized
Formula: C₂₀H₁₆N₂O₆-2

SMILES:

O(C)c1cc2c([nH]c(C(=O)[O-])c2CCNC(=O)c2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C20H18N2O6/c1-28-11-6-7-16-15(10-11)12(17(22-16)20(26)27)8-9-21-18(23)13-4-2-3-5-14(13)19(24)25/h2-7,10,22H,8-9H2,1H3,(H,21,23)(H,24,25)(H,26,27)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.526 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.356 g/mol	logS: -4.31328	SlogP: -0.12403	Reactive groups: 0

Topological Properties
Globularity: 0.0206972	Sterimol/B1: 2.56172	Sterimol/B2: 3.02242	Sterimol/B3: 3.28298
Sterimol/B4: 10.2873	Sterimol/L: 17.2588

Surface and Volume Properties
Accessible surface: 629.261	Positive charged surface: 340.054	Negative charged surface: 284.736	Volume: 340.625
Hydrophobic surface: 396.708	Hydrophilic surface: 232.553

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:

MMs01877124
IBS-ZINC04042470