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MMsINC code: MMs00000539

Type: Neutral
Formula: C₈H₇Cl₂NO₂

SMILES:

Clc1c(cccc1Cl)C(N)C(O)=O

InChI:

InChI=1/C8H7Cl2NO2/c9-5-3-1-2-4(6(5)10)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8017 kcal/mol

Physical Properties
Molecular Weight: 220.055 g/mol	logS: -2.51422	SlogP: 2.1733	Reactive groups: 0

Topological Properties
Globularity: 0.15657	Sterimol/B1: 2.43573	Sterimol/B2: 2.66904	Sterimol/B3: 3.57316
Sterimol/B4: 5.8118	Sterimol/L: 9.76594

Surface and Volume Properties
Accessible surface: 365.003	Positive charged surface: 155.414	Negative charged surface: 209.59	Volume: 174.625
Hydrophobic surface: 231.666	Hydrophilic surface: 133.337

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00000540
ACDBLOCKS-ZINC02533947