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MMsINC code: MMs01318177

Type: Neutral
Formula: C₁₆H₉ClNO₃-

SMILES:

Clc1cc\2c(NC(=O)/C/2=C\c2ccc(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C16H10ClNO3/c17-11-5-6-14-12(8-11)13(15(19)18-14)7-9-1-3-10(4-2-9)16(20)21/h1-8H,(H,18,19)(H,20,21)/p-1/b13-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2868 kcal/mol

Physical Properties
Molecular Weight: 298.705 g/mol	logS: -4.95682	SlogP: 2.1962	Reactive groups: 0

Topological Properties
Globularity: 0.0323804	Sterimol/B1: 2.09794	Sterimol/B2: 3.55957	Sterimol/B3: 3.6841
Sterimol/B4: 5.46395	Sterimol/L: 16.0416

Surface and Volume Properties
Accessible surface: 499.419	Positive charged surface: 210.779	Negative charged surface: 288.64	Volume: 260.5
Hydrophobic surface: 341.033	Hydrophilic surface: 158.386

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

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Ions/Tautomers related molecules

MMs01318178
ENAMINE-ZINC03229375