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MMsINC code: MMs03331497

Type: Neutral
Formula: C₁₇H₁₄ClNO₅

SMILES:

Clc1ccccc1C(CC(=O)Nc1ccccc1C(O)=O)C(O)=O

InChI:

InChI=1/C17H14ClNO5/c18-13-7-3-1-5-10(13)12(17(23)24)9-15(20)19-14-8-4-2-6-11(14)16(21)22/h1-8,12H,9H2,(H,19,20)(H,21,22)(H,23,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9599 kcal/mol

Physical Properties
Molecular Weight: 347.754 g/mol	logS: -3.87235	SlogP: 3.2352	Reactive groups: 0

Topological Properties
Globularity: 0.0598501	Sterimol/B1: 2.47311	Sterimol/B2: 4.6663	Sterimol/B3: 5.52639
Sterimol/B4: 6.16609	Sterimol/L: 16.2001

Surface and Volume Properties
Accessible surface: 558.421	Positive charged surface: 289.377	Negative charged surface: 269.045	Volume: 298.875
Hydrophobic surface: 375.195	Hydrophilic surface: 183.226

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03331498
PUBCHEM-ZINC05636947