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MMsINC code: MMs00570434

Type: Neutral
Formula: C₁₆H₁₂ClNO₅

SMILES:

Clc1ccc(cc1)CC(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O

InChI:

InChI=1/C16H12ClNO5/c17-12-3-1-9(2-4-12)5-14(19)18-13-7-10(15(20)21)6-11(8-13)16(22)23/h1-4,6-8H,5H2,(H,18,19)(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9248 kcal/mol

Physical Properties
Molecular Weight: 333.727 g/mol	logS: -4.08943	SlogP: 2.91757	Reactive groups: 0

Topological Properties
Globularity: 0.0576524	Sterimol/B1: 2.45302	Sterimol/B2: 4.87158	Sterimol/B3: 4.92237
Sterimol/B4: 5.38552	Sterimol/L: 17.1401

Surface and Volume Properties
Accessible surface: 557.704	Positive charged surface: 284.721	Negative charged surface: 272.983	Volume: 282
Hydrophobic surface: 325.406	Hydrophilic surface: 232.298

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

MMs00570435
CHEMBLOCK-ZINC04695756