MMsINC Database Search


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MMsINC code: MMs00614165

Type: Neutral
Formula: C₁₉H₁₆ClFO₃

SMILES:

Clc1cc2c(OC(=O)C=C2CCC)cc1OCc1ccc(F)cc1

InChI:

InChI=1/C19H16ClFO3/c1-2-3-13-8-19(22)24-17-10-18(16(20)9-15(13)17)23-11-12-4-6-14(21)7-5-12/h4-10H,2-3,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4134 kcal/mol

Physical Properties
Molecular Weight: 346.785 g/mol	logS: -6.97939	SlogP: 5.427	Reactive groups: 0

Topological Properties
Globularity: 0.0451069	Sterimol/B1: 2.6977	Sterimol/B2: 3.36469	Sterimol/B3: 3.77374
Sterimol/B4: 7.99996	Sterimol/L: 17.9587

Surface and Volume Properties
Accessible surface: 591.121	Positive charged surface: 299.109	Negative charged surface: 292.013	Volume: 311.625
Hydrophobic surface: 495.211	Hydrophilic surface: 95.91

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.