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MMsINC code: MMs03076884

Type: Neutral
Formula: C₁₈H₁₁Cl₂NO₄

SMILES:

Clc1c2c([nH]c(C(O)=O)c2\C=C(\C(O)=O)/c2ccccc2)cc(Cl)c1

InChI:

InChI=1/C18H11Cl2NO4/c19-10-6-13(20)15-12(16(18(24)25)21-14(15)7-10)8-11(17(22)23)9-4-2-1-3-5-9/h1-8,21H,(H,22,23)(H,24,25)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9151 kcal/mol

Physical Properties
Molecular Weight: 376.195 g/mol	logS: -5.51839	SlogP: 4.7981	Reactive groups: 0

Topological Properties
Globularity: 0.0703168	Sterimol/B1: 2.43817	Sterimol/B2: 4.88503	Sterimol/B3: 4.92953
Sterimol/B4: 6.80823	Sterimol/L: 15.399

Surface and Volume Properties
Accessible surface: 548.695	Positive charged surface: 254.998	Negative charged surface: 291.48	Volume: 312.5
Hydrophobic surface: 371.746	Hydrophilic surface: 176.949

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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

MMs03076885
PUBCHEM-ZINC03809663