MMsINC Database Search


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MMsINC code: MMs00792596

Type: Ionized
Formula: C₁₆H₈ClFNO₂-

SMILES:

Clc1cccc(F)c1\C=C(\C#N)/c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H9ClFNO2/c17-14-2-1-3-15(18)13(14)8-12(9-19)10-4-6-11(7-5-10)16(20)21/h1-8H,(H,20,21)/p-1/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.686 kcal/mol

Physical Properties
Molecular Weight: 300.696 g/mol	logS: -5.27824	SlogP: 2.90678	Reactive groups: 0

Topological Properties
Globularity: 0.31282	Sterimol/B1: 2.51929	Sterimol/B2: 3.92749	Sterimol/B3: 4.7117
Sterimol/B4: 8.87194	Sterimol/L: 11.246

Surface and Volume Properties
Accessible surface: 489.87	Positive charged surface: 197.735	Negative charged surface: 292.136	Volume: 260.625
Hydrophobic surface: 326.174	Hydrophilic surface: 163.696

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:

MMs00792595
CHEMBRIDGE-ZINC04820363