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MMsINC code: MMs01975783

Type: Neutral
Formula: C₁₆H₁₄ClNO₄

SMILES:

Clc1cccc(NC(=O)c2ccc(OCC(O)=O)cc2)c1C

InChI:

InChI=1/C16H14ClNO4/c1-10-13(17)3-2-4-14(10)18-16(21)11-5-7-12(8-6-11)22-9-15(19)20/h2-8H,9H2,1H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.546 kcal/mol

Physical Properties
Molecular Weight: 319.744 g/mol	logS: -4.29585	SlogP: 3.36412	Reactive groups: 0

Topological Properties
Globularity: 0.0141504	Sterimol/B1: 2.07354	Sterimol/B2: 2.22563	Sterimol/B3: 3.0754
Sterimol/B4: 6.82834	Sterimol/L: 18.1379

Surface and Volume Properties
Accessible surface: 548.317	Positive charged surface: 275.445	Negative charged surface: 272.872	Volume: 283
Hydrophobic surface: 405.128	Hydrophilic surface: 143.189

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

MMs01975784
IFLAB-ZINC00148369