MMsINC Database Search


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MMsINC code: MMs01001167

Type: Ionized
Formula: C₁₆H₁₁ClNO₂-

SMILES:

Clc1ccccc1Cn1cc(c2c1cccc2)C(=O)[O-]

InChI:

InChI=1/C16H12ClNO2/c17-14-7-3-1-5-11(14)9-18-10-13(16(19)20)12-6-2-4-8-15(12)18/h1-8,10H,9H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4076 kcal/mol

Physical Properties
Molecular Weight: 284.722 g/mol	logS: -4.30083	SlogP: 2.9729	Reactive groups: 0

Topological Properties
Globularity: 0.147439	Sterimol/B1: 2.29872	Sterimol/B2: 3.23741	Sterimol/B3: 5.06764
Sterimol/B4: 7.4059	Sterimol/L: 12.6268

Surface and Volume Properties
Accessible surface: 483.783	Positive charged surface: 204.509	Negative charged surface: 273.728	Volume: 260.875
Hydrophobic surface: 370.72	Hydrophilic surface: 113.063

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

MMs01001166
CHEMDIV-ZINC06721548