MMsINC Database Search


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MMsINC code: MMs00492242

Type: Ionized
Formula: C₁₆H₁₃ClNO₃-

SMILES:

Clc1c(C)c(\C=N\c2cc(ccc2)C(=O)[O-])c(O)cc1C

InChI:

InChI=1/C16H14ClNO3/c1-9-6-14(19)13(10(2)15(9)17)8-18-12-5-3-4-11(7-12)16(20)21/h3-8,19H,1-2H3,(H,20,21)/p-1/b18-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5225 kcal/mol

Physical Properties
Molecular Weight: 302.737 g/mol	logS: -4.23275	SlogP: 2.77654	Reactive groups: 0

Topological Properties
Globularity: 0.0688573	Sterimol/B1: 3.52342	Sterimol/B2: 3.75831	Sterimol/B3: 3.87881
Sterimol/B4: 5.20812	Sterimol/L: 15.8411

Surface and Volume Properties
Accessible surface: 523.755	Positive charged surface: 248.997	Negative charged surface: 274.758	Volume: 273.625
Hydrophobic surface: 396.983	Hydrophilic surface: 126.772

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

search links for this molecule:

Parent related molecule:

MMs00492241
CHEMBLOCK-ZINC00061763