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MMsINC code: MMs00793811

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₅

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)Nc1ccc(O)cc1C(O)=O)C

InChI:

InChI=1/C16H13Cl2NO5/c1-8(24-14-5-2-9(17)6-12(14)18)15(21)19-13-4-3-10(20)7-11(13)16(22)23/h2-8,20H,1H3,(H,19,21)(H,22,23)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6092 kcal/mol

Physical Properties
Molecular Weight: 370.188 g/mol	logS: -4.83493	SlogP: 3.8032	Reactive groups: 0

Topological Properties
Globularity: 0.0666099	Sterimol/B1: 1.969	Sterimol/B2: 4.92624	Sterimol/B3: 5.43047
Sterimol/B4: 5.5178	Sterimol/L: 17.7744

Surface and Volume Properties
Accessible surface: 574.881	Positive charged surface: 263.726	Negative charged surface: 311.155	Volume: 303.125
Hydrophobic surface: 392.406	Hydrophilic surface: 182.475

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

MMs00793812
CHEMBRIDGE-ZINC04825149