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AURORAFEINCHEMIE-ZINC00941366

MMsINC code: MMs00447784

Type: Ionized
Formula: C₂₀H₁₉N₂O₄-

SMILES:

O(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1cc(ccc1)C

InChI:

InChI=1/C20H20N2O4/c1-13-5-4-6-15(9-13)26-12-19(23)22-18(20(24)25)10-14-11-21-17-8-3-2-7-16(14)17/h2-9,11,18,21H,10,12H2,1H3,(H,22,23)(H,24,25)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1478 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 351.382 g/mol	logS: -4.45731	SlogP: 1.33249	Reactive groups: 0

Topological Properties
Globularity: 0.143263	Sterimol/B1: 2.56279	Sterimol/B2: 5.15041	Sterimol/B3: 6.01427
Sterimol/B4: 6.1958	Sterimol/L: 15.596

Surface and Volume Properties
Accessible surface: 605.859	Positive charged surface: 347.625	Negative charged surface: 255.245	Volume: 338.125
Hydrophobic surface: 442.155	Hydrophilic surface: 163.704

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00447783
AURORAFEINCHEMIE-ZINC00941366