MMsINC Database Search


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MMsINC code: MMs02411625

Type: Ionized
Formula: C₁₆H₉ClNO₃-

SMILES:

Clc1cc2NC(=C(C(=O)[O-])C(=O)c2cc1)c1ccccc1

InChI:

InChI=1/C16H10ClNO3/c17-10-6-7-11-12(8-10)18-14(9-4-2-1-3-5-9)13(15(11)19)16(20)21/h1-8H,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0154 kcal/mol

Physical Properties
Molecular Weight: 298.705 g/mol	logS: -4.97453	SlogP: 2.1094	Reactive groups: 1

Topological Properties
Globularity: 0.077691	Sterimol/B1: 3.42377	Sterimol/B2: 3.50531	Sterimol/B3: 3.97965
Sterimol/B4: 5.92505	Sterimol/L: 14.3054

Surface and Volume Properties
Accessible surface: 487.122	Positive charged surface: 202.619	Negative charged surface: 284.503	Volume: 260
Hydrophobic surface: 361	Hydrophilic surface: 126.122

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02411624
NCID-ZINC04878488