MMsINC Database Search


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MMsINC code: MMs02348660

Type: Ionized
Formula: C₁₆H₉ClNO₃-

SMILES:

Clc1ccccc1-c1nc2c(cccc2)c(C(=O)[O-])c1O

InChI:

InChI=1/C16H10ClNO3/c17-11-7-3-1-5-9(11)14-15(19)13(16(20)21)10-6-2-4-8-12(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)=56.6187 kcal/mol

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

Topological Properties
Globularity: 0.0781954	Sterimol/B1: 3.3991	Sterimol/B2: 3.61127	Sterimol/B3: 4.72617
Sterimol/B4: 6.57055	Sterimol/L: 14.2592

Surface and Volume Properties
Accessible surface: 485.077	Positive charged surface: 204.946	Negative charged surface: 273.556	Volume: 258.875
Hydrophobic surface: 372.672	Hydrophilic surface: 112.405

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:

MMs02348659
NCID-ZINC01724709