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MMsINC code: MMs02988100

Type: Neutral
Formula: C₁₁H₉Cl₂NO₃

SMILES:

Clc1cccc(Cl)c1\C=C\C(=O)NCC(O)=O

InChI:

InChI=1/C11H9Cl2NO3/c12-8-2-1-3-9(13)7(8)4-5-10(15)14-6-11(16)17/h1-5H,6H2,(H,14,15)(H,16,17)/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7495 kcal/mol

Physical Properties
Molecular Weight: 274.103 g/mol	logS: -3.50125	SlogP: 2.2074	Reactive groups: 0

Topological Properties
Globularity: 0.0289288	Sterimol/B1: 2.44883	Sterimol/B2: 3.50003	Sterimol/B3: 3.52817
Sterimol/B4: 5.49388	Sterimol/L: 15.4819

Surface and Volume Properties
Accessible surface: 467.379	Positive charged surface: 211.488	Negative charged surface: 255.891	Volume: 223
Hydrophobic surface: 310.385	Hydrophilic surface: 156.994

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

MMs02988101
PUBCHEM-ZINC03060734