MMsINC Database Search


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MMsINC code: MMs01256217

Type: Neutral
Formula: C₂₁H₁₄ClFO₃

SMILES:

Clc1cc(ccc1)C(=O)COc1ccc(cc1)C(=O)c1ccc(F)cc1

InChI:

InChI=1/C21H14ClFO3/c22-17-3-1-2-16(12-17)20(24)13-26-19-10-6-15(7-11-19)21(25)14-4-8-18(23)9-5-14/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.302 kcal/mol

Physical Properties
Molecular Weight: 368.791 g/mol	logS: -6.63659	SlogP: 4.9718	Reactive groups: 0

Topological Properties
Globularity: 0.0150657	Sterimol/B1: 2.83372	Sterimol/B2: 3.09072	Sterimol/B3: 3.36425
Sterimol/B4: 5.85377	Sterimol/L: 19.6649

Surface and Volume Properties
Accessible surface: 609.604	Positive charged surface: 268.285	Negative charged surface: 341.319	Volume: 327.875
Hydrophobic surface: 531.407	Hydrophilic surface: 78.197

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.