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ASINEX-ZINC00075136

MMsINC code: MMs00069906

Type: Ionized
Formula: C₁₉H₁₇N₂O₄-

SMILES:

O(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C19H18N2O4/c22-18(12-25-14-6-2-1-3-7-14)21-17(19(23)24)10-13-11-20-16-9-5-4-8-15(13)16/h1-9,11,17,20H,10,12H2,(H,21,22)(H,23,24)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.004 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 337.355 g/mol	logS: -3.98339	SlogP: 1.02407	Reactive groups: 0

Topological Properties
Globularity: 0.0677618	Sterimol/B1: 3.37947	Sterimol/B2: 4.04088	Sterimol/B3: 4.38972
Sterimol/B4: 7.33329	Sterimol/L: 16.5991

Surface and Volume Properties
Accessible surface: 585.865	Positive charged surface: 324.174	Negative charged surface: 259.352	Volume: 317.75
Hydrophobic surface: 425.622	Hydrophilic surface: 160.243

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:

MMs00069905
ASINEX-ZINC00075136