MMsINC Database Search


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MMsINC code: MMs00152649

Type: Ionized
Formula: C₁₈H₁₂ClN₂O₄-

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H13ClN2O4/c1-10-15(16(21-25-10)11-6-2-4-8-13(11)19)17(22)20-14-9-5-3-7-12(14)18(23)24/h2-9H,1H3,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9817 kcal/mol

Physical Properties
Molecular Weight: 355.757 g/mol	logS: -5.67393	SlogP: 2.91922	Reactive groups: 0

Topological Properties
Globularity: 0.178974	Sterimol/B1: 1.969	Sterimol/B2: 3.82634	Sterimol/B3: 4.56645
Sterimol/B4: 9.70115	Sterimol/L: 13.0652

Surface and Volume Properties
Accessible surface: 538.87	Positive charged surface: 234.145	Negative charged surface: 304.725	Volume: 309.125
Hydrophobic surface: 441.238	Hydrophilic surface: 97.632

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs00152648
ASINEX-ZINC00715550