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MMsINC code: MMs00774271

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₄

SMILES:

Clc1cc(cc(Cl)c1OCC)C(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C16H13Cl2NO4/c1-2-23-14-12(17)7-10(8-13(14)18)15(20)19-11-5-3-4-9(6-11)16(21)22/h3-8H,2H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2633 kcal/mol

Physical Properties
Molecular Weight: 354.189 g/mol	logS: -5.17044	SlogP: 4.3426	Reactive groups: 0

Topological Properties
Globularity: 0.0250066	Sterimol/B1: 2.5074	Sterimol/B2: 4.19025	Sterimol/B3: 4.36193
Sterimol/B4: 4.79758	Sterimol/L: 17.5965

Surface and Volume Properties
Accessible surface: 570.015	Positive charged surface: 271.75	Negative charged surface: 298.265	Volume: 299
Hydrophobic surface: 407.017	Hydrophilic surface: 162.998

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

MMs00774272
CHEMBRIDGE-ZINC04649202