MMsINC Database Search


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MMsINC code: MMs00559818

Type: Ionized
Formula: C₁₄H₉ClNO₄-

SMILES:

Clc1ccccc1C(=O)Nc1cccc(C(=O)[O-])c1O

InChI:

InChI=1/C14H10ClNO4/c15-10-6-2-1-4-8(10)13(18)16-11-7-3-5-9(12(11)17)14(19)20/h1-7,17H,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5798 kcal/mol

Physical Properties
Molecular Weight: 290.682 g/mol	logS: -3.95706	SlogP: 1.6614	Reactive groups: 0

Topological Properties
Globularity: 0.0496735	Sterimol/B1: 2.28361	Sterimol/B2: 3.36875	Sterimol/B3: 4.83496
Sterimol/B4: 5.49217	Sterimol/L: 14.9634

Surface and Volume Properties
Accessible surface: 475.389	Positive charged surface: 199.32	Negative charged surface: 276.069	Volume: 242.625
Hydrophobic surface: 336.868	Hydrophilic surface: 138.521

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs00559817
CHEMBLOCK-ZINC04593317