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MMsINC code: MMs02687884

Type: Neutral
Formula: C₁₆H₁₄ClNO₅

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(OCC(O)=O)cc2)cc1

InChI:

InChI=1/C16H14ClNO5/c17-11-1-5-13(6-2-11)22-9-15(19)18-12-3-7-14(8-4-12)23-10-16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2448 kcal/mol

Physical Properties
Molecular Weight: 335.743 g/mol	logS: -4.2122	SlogP: 2.8209	Reactive groups: 0

Topological Properties
Globularity: 0.00987025	Sterimol/B1: 2.10169	Sterimol/B2: 3.09706	Sterimol/B3: 3.37263
Sterimol/B4: 4.62644	Sterimol/L: 21.9638

Surface and Volume Properties
Accessible surface: 590.904	Positive charged surface: 308.245	Negative charged surface: 282.659	Volume: 294.125
Hydrophobic surface: 426.684	Hydrophilic surface: 164.22

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02687885
PUBCHEM-ZINC00470581