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MMsINC code: MMs03196335

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₄

SMILES:

Clc1cc(C)c(OCC(=O)Nc2cc(Cl)ccc2C(O)=O)cc1

InChI:

InChI=1/C16H13Cl2NO4/c1-9-6-10(17)3-5-14(9)23-8-15(20)19-13-7-11(18)2-4-12(13)16(21)22/h2-7H,8H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.671 kcal/mol

Physical Properties
Molecular Weight: 354.189 g/mol	logS: -5.03014	SlogP: 4.01752	Reactive groups: 0

Topological Properties
Globularity: 0.0206524	Sterimol/B1: 2.17069	Sterimol/B2: 3.45414	Sterimol/B3: 3.56758
Sterimol/B4: 7.2864	Sterimol/L: 17.2054

Surface and Volume Properties
Accessible surface: 573.29	Positive charged surface: 268.102	Negative charged surface: 305.188	Volume: 297.875
Hydrophobic surface: 449.836	Hydrophilic surface: 123.454

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03196336
PUBCHEM-ZINC05065435