MMsINC Database Search


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MMsINC code: MMs02332627

Type: Ionized
Formula: C₂₀H₁₁ClNO₂-

SMILES:

Clc1ccc(cc1)-c1nc2c(ccc3c2cccc3)c(c1)C(=O)[O-]

InChI:

InChI=1/C20H12ClNO2/c21-14-8-5-13(6-9-14)18-11-17(20(23)24)16-10-7-12-3-1-2-4-15(12)19(16)22-18/h1-11H,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5017 kcal/mol

Physical Properties
Molecular Weight: 332.766 g/mol	logS: -7.21062	SlogP: 4.0719	Reactive groups: 0

Topological Properties
Globularity: 0.0192055	Sterimol/B1: 2.48165	Sterimol/B2: 3.04621	Sterimol/B3: 3.08622
Sterimol/B4: 8.94173	Sterimol/L: 15.7541

Surface and Volume Properties
Accessible surface: 545.03	Positive charged surface: 213.356	Negative charged surface: 311.14	Volume: 300.125
Hydrophobic surface: 446.202	Hydrophilic surface: 98.828

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02332626
NCID-ZINC01703599