MMsINC Database Search


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MMsINC code: MMs02740400

Type: Ionized
Formula: C₁₆H₉ClNO₃-

SMILES:

Clc1cc(-c2nc3c(cccc3)c(c2)C(=O)[O-])c(O)cc1

InChI:

InChI=1/C16H10ClNO3/c17-9-5-6-15(19)12(7-9)14-8-11(16(20)21)10-3-1-2-4-13(10)18-14/h1-8,19H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5373 kcal/mol

Physical Properties
Molecular Weight: 298.705 g/mol	logS: -4.97079	SlogP: 2.6243	Reactive groups: 0

Topological Properties
Globularity: 0.00480825	Sterimol/B1: 2.29155	Sterimol/B2: 2.73163	Sterimol/B3: 3.62485
Sterimol/B4: 6.55104	Sterimol/L: 14.4034

Surface and Volume Properties
Accessible surface: 480.578	Positive charged surface: 179.926	Negative charged surface: 289.957	Volume: 257.375
Hydrophobic surface: 358.7	Hydrophilic surface: 121.878

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02740399
PUBCHEM-ZINC00874137