MMsINC Database Search


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MMsINC code: MMs01698880

Type: Neutral
Formula: C₁₈H₁₇ClFNO₃

SMILES:

Clc1cccc(F)c1\C=C\C(=O)Nc1cc(OC)c(OC)cc1C

InChI:

InChI=1/C18H17ClFNO3/c1-11-9-16(23-2)17(24-3)10-15(11)21-18(22)8-7-12-13(19)5-4-6-14(12)20/h4-10H,1-3H3,(H,21,22)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.204 kcal/mol

Physical Properties
Molecular Weight: 349.789 g/mol	logS: -5.15119	SlogP: 4.45662	Reactive groups: 0

Topological Properties
Globularity: 0.0149417	Sterimol/B1: 2.09355	Sterimol/B2: 2.53046	Sterimol/B3: 3.53097
Sterimol/B4: 8.88514	Sterimol/L: 18.7264

Surface and Volume Properties
Accessible surface: 597.635	Positive charged surface: 370.371	Negative charged surface: 227.264	Volume: 317.75
Hydrophobic surface: 549.165	Hydrophilic surface: 48.47

Pharmacophoric Properties
Hydrogen bond donors: 1	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.