MMsINC Database Search


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MMsINC code: MMs01001179

Type: Ionized
Formula: C₁₇H₁₃ClNO₃-

SMILES:

Clc1ccc(OCCn2cc(c3c2cccc3)C(=O)[O-])cc1

InChI:

InChI=1/C17H14ClNO3/c18-12-5-7-13(8-6-12)22-10-9-19-11-15(17(20)21)14-3-1-2-4-16(14)19/h1-8,11H,9-10H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.812 kcal/mol

Physical Properties
Molecular Weight: 314.748 g/mol	logS: -4.37765	SlogP: 3.0036	Reactive groups: 0

Topological Properties
Globularity: 0.0891728	Sterimol/B1: 2.94153	Sterimol/B2: 3.92843	Sterimol/B3: 3.92916
Sterimol/B4: 7.7073	Sterimol/L: 16.5499

Surface and Volume Properties
Accessible surface: 545.747	Positive charged surface: 249.205	Negative charged surface: 290.974	Volume: 286
Hydrophobic surface: 438.988	Hydrophilic surface: 106.759

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01001178
CHEMDIV-ZINC06721554