MMsINC Database Search


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MMsINC code: MMs00607837

Type: Neutral
Formula: C₁₉H₁₆ClFO₃

SMILES:

Clc1cc(F)ccc1COc1ccc2c(OC(=O)C=C2CC)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2384 kcal/mol

Physical Properties
Molecular Weight: 346.785 g/mol	logS: -6.62464	SlogP: 5.34532	Reactive groups: 0

Topological Properties
Globularity: 0.0188861	Sterimol/B1: 2.10645	Sterimol/B2: 3.27589	Sterimol/B3: 3.48542
Sterimol/B4: 7.12492	Sterimol/L: 16.5848

Surface and Volume Properties
Accessible surface: 573.477	Positive charged surface: 287.909	Negative charged surface: 285.569	Volume: 312.125
Hydrophobic surface: 484.69	Hydrophilic surface: 88.787

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.