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MMsINC code: MMs03521712

Type: Ionized
Formula: C₁₆H₁₂ClNO₅-2

SMILES:

Clc1ccc(cc1)C(=O)c1n(C)c(CC(=O)[O-])c(C(=O)[O-])c1C

InChI:

InChI=1/C16H14ClNO5/c1-8-13(16(22)23)11(7-12(19)20)18(2)14(8)15(21)9-3-5-10(17)6-4-9/h3-6H,7H2,1-2H3,(H,19,20)(H,22,23)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0499 kcal/mol

Physical Properties
Molecular Weight: 333.727 g/mol	logS: -3.51669	SlogP: 0.23299	Reactive groups: 0

Topological Properties
Globularity: 0.115085	Sterimol/B1: 2.31241	Sterimol/B2: 3.26853	Sterimol/B3: 4.96163
Sterimol/B4: 6.32816	Sterimol/L: 15.2116

Surface and Volume Properties
Accessible surface: 517.667	Positive charged surface: 217.233	Negative charged surface: 300.435	Volume: 285.25
Hydrophobic surface: 328.701	Hydrophilic surface: 188.966

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs03521711
PUBCHEM-ZINC06068818