MMsINC Database Search


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MMsINC code: MMs00600505

Type: Neutral
Formula: C₁₅H₁₅ClFNO₃

SMILES:

Clc1cc(NCc2cc(OC)c(O)c(OC)c2)ccc1F

InChI:

InChI=1/C15H15ClFNO3/c1-20-13-5-9(6-14(21-2)15(13)19)8-18-10-3-4-12(17)11(16)7-10/h3-7,18-19H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5368 kcal/mol

Physical Properties
Molecular Weight: 311.74 g/mol	logS: -3.71732	SlogP: 4.0804	Reactive groups: 0

Topological Properties
Globularity: 0.0910007	Sterimol/B1: 2.35043	Sterimol/B2: 3.83455	Sterimol/B3: 4.72524
Sterimol/B4: 9.50856	Sterimol/L: 15.191

Surface and Volume Properties
Accessible surface: 550.651	Positive charged surface: 346.766	Negative charged surface: 203.885	Volume: 273.125
Hydrophobic surface: 468.316	Hydrophilic surface: 82.335

Pharmacophoric Properties
Hydrogen bond donors: 2	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.