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MMsINC code: MMs00793816

Type: Neutral
Formula: C₁₆H₁₂Cl₃NO₄

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)Nc1cc(Cl)ccc1C(O)=O)C

InChI:

InChI=1/C16H12Cl3NO4/c1-8(24-14-5-3-9(17)6-12(14)19)15(21)20-13-7-10(18)2-4-11(13)16(22)23/h2-8H,1H3,(H,20,21)(H,22,23)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6668 kcal/mol

Physical Properties
Molecular Weight: 388.634 g/mol	logS: -5.93117	SlogP: 4.751	Reactive groups: 0

Topological Properties
Globularity: 0.072795	Sterimol/B1: 1.969	Sterimol/B2: 5.39811	Sterimol/B3: 5.45425
Sterimol/B4: 5.5288	Sterimol/L: 17.0358

Surface and Volume Properties
Accessible surface: 587.271	Positive charged surface: 227.179	Negative charged surface: 360.092	Volume: 312.625
Hydrophobic surface: 455.127	Hydrophilic surface: 132.144

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00793817
CHEMBRIDGE-ZINC04825169