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MMsINC code: MMs02319639

Type: Neutral
Formula: C₉H₇Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1CNC(=O)C(O)=O

InChI:

InChI=1/C9H7Cl2NO3/c10-6-2-1-5(7(11)3-6)4-12-8(13)9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3741 kcal/mol

Physical Properties
Molecular Weight: 248.065 g/mol	logS: -2.99543	SlogP: 1.9606	Reactive groups: 0

Topological Properties
Globularity: 0.0928598	Sterimol/B1: 2.77532	Sterimol/B2: 2.79944	Sterimol/B3: 4.03461
Sterimol/B4: 5.21395	Sterimol/L: 14.1232

Surface and Volume Properties
Accessible surface: 419.45	Positive charged surface: 164.784	Negative charged surface: 254.666	Volume: 194.5
Hydrophobic surface: 260.975	Hydrophilic surface: 158.475

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

MMs02319640
NCID-ZINC01686812