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MMsINC code: MMs00844998

Type: Neutral
Formula: C₁₆H₁₂ClNO₅

SMILES:

Clc1cc(NC(=O)c2ccc(OC(=O)C)cc2)c(cc1)C(O)=O

InChI:

InChI=1/C16H12ClNO5/c1-9(19)23-12-5-2-10(3-6-12)15(20)18-14-8-11(17)4-7-13(14)16(21)22/h2-8H,1H3,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4422 kcal/mol

Physical Properties
Molecular Weight: 333.727 g/mol	logS: -4.41208	SlogP: 3.2158	Reactive groups: 0

Topological Properties
Globularity: 0.0195452	Sterimol/B1: 2.46198	Sterimol/B2: 3.42785	Sterimol/B3: 5.01392
Sterimol/B4: 5.82282	Sterimol/L: 17.2841

Surface and Volume Properties
Accessible surface: 551.57	Positive charged surface: 271.726	Negative charged surface: 279.844	Volume: 283.75
Hydrophobic surface: 394.973	Hydrophilic surface: 156.597

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

MMs00844999
CHEMDIV-ZINC00237464