MMsINC Database Search


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MMsINC code: MMs00833018

Type: Ionized
Formula: C₁₆H₉ClNO₂-

SMILES:

Clc1c2nc(cc(c2ccc1)C(=O)[O-])-c1ccccc1

InChI:

InChI=1/C16H10ClNO2/c17-13-8-4-7-11-12(16(19)20)9-14(18-15(11)13)10-5-2-1-3-6-10/h1-9H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1786 kcal/mol

Physical Properties
Molecular Weight: 282.706 g/mol	logS: -5.33274	SlogP: 2.9187	Reactive groups: 0

Topological Properties
Globularity: 0.0183052	Sterimol/B1: 2.55846	Sterimol/B2: 2.89574	Sterimol/B3: 5.1837
Sterimol/B4: 6.12017	Sterimol/L: 14.3249

Surface and Volume Properties
Accessible surface: 476.39	Positive charged surface: 192.38	Negative charged surface: 274.77	Volume: 252.5
Hydrophobic surface: 378.181	Hydrophilic surface: 98.209

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:

MMs00833017
CHEMDIV-ZINC00106292