MMsINC Database Search


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MMsINC code: MMs00729973

Type: Ionized
Formula: C₂₃H₁₄ClFNO₃-

SMILES:

Clc1cc(ccc1OCc1cc(ccc1)C(=O)[O-])\C=C(\C#N)/c1ccc(F)cc1

InChI:

InChI=1/C23H15ClFNO3/c24-21-12-15(10-19(13-26)17-5-7-20(25)8-6-17)4-9-22(21)29-14-16-2-1-3-18(11-16)23(27)28/h1-12H,14H2,(H,27,28)/p-1/b19-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8531 kcal/mol

Physical Properties
Molecular Weight: 406.82 g/mol	logS: -7.09652	SlogP: 4.75218	Reactive groups: 0

Topological Properties
Globularity: 0.0496632	Sterimol/B1: 3.47564	Sterimol/B2: 3.98429	Sterimol/B3: 4.6925
Sterimol/B4: 6.64939	Sterimol/L: 19.6138

Surface and Volume Properties
Accessible surface: 661.871	Positive charged surface: 291.723	Negative charged surface: 370.148	Volume: 368.75
Hydrophobic surface: 494.29	Hydrophilic surface: 167.581

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00729972
CHEMBRIDGE-ZINC02869054