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MMsINC code: MMs00497295

Type: Neutral
Formula: C₁₅H₁₂ClNO₄

SMILES:

Clc1ccc(OCC(=O)Nc2ccccc2C(O)=O)cc1

InChI:

InChI=1/C15H12ClNO4/c16-10-5-7-11(8-6-10)21-9-14(18)17-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0042 kcal/mol

Physical Properties
Molecular Weight: 305.717 g/mol	logS: -4.13538	SlogP: 3.0557	Reactive groups: 0

Topological Properties
Globularity: 0.0157979	Sterimol/B1: 2.55277	Sterimol/B2: 2.8622	Sterimol/B3: 3.38254
Sterimol/B4: 6.36649	Sterimol/L: 17.4085

Surface and Volume Properties
Accessible surface: 528.218	Positive charged surface: 265.785	Negative charged surface: 262.432	Volume: 267
Hydrophobic surface: 398.007	Hydrophilic surface: 130.211

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

MMs00497296
CHEMBLOCK-ZINC00098226