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MMsINC code: MMs02229135

Type: Neutral
Formula: C₁₀H₇Cl₂NO₂

SMILES:

Clc1cccc(Cl)c1C(=O)\C=C\C(=O)N

InChI:

InChI=1/C10H7Cl2NO2/c11-6-2-1-3-7(12)10(6)8(14)4-5-9(13)15/h1-5H,(H2,13,15)/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1984 kcal/mol

Physical Properties
Molecular Weight: 244.077 g/mol	logS: -3.94275	SlogP: 2.2176	Reactive groups: 1

Topological Properties
Globularity: 0.0694661	Sterimol/B1: 3.18278	Sterimol/B2: 4.21623	Sterimol/B3: 4.54984
Sterimol/B4: 4.95392	Sterimol/L: 13.3293

Surface and Volume Properties
Accessible surface: 428.019	Positive charged surface: 171.212	Negative charged surface: 256.807	Volume: 200.375
Hydrophobic surface: 288.82	Hydrophilic surface: 139.199

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02229136
NCID-ZINC01568198