MMsINC Database Search


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MMsINC code: MMs02877835

Type: Neutral
Formula: C₂₀H₁₇ClFNO₂

SMILES:

Clc1cc(CNc2ccc(O)cc2)c(OCc2ccccc2F)cc1

InChI:

InChI=1/C20H17ClFNO2/c21-16-5-10-20(25-13-14-3-1-2-4-19(14)22)15(11-16)12-23-17-6-8-18(24)9-7-17/h1-11,23-24H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2788 kcal/mol

Physical Properties
Molecular Weight: 357.812 g/mol	logS: -5.43484	SlogP: 5.9086	Reactive groups: 0

Topological Properties
Globularity: 0.0834333	Sterimol/B1: 2.97428	Sterimol/B2: 3.34532	Sterimol/B3: 4.4163
Sterimol/B4: 11.9355	Sterimol/L: 14.7371

Surface and Volume Properties
Accessible surface: 611.01	Positive charged surface: 304.999	Negative charged surface: 306.011	Volume: 329.5
Hydrophobic surface: 538.933	Hydrophilic surface: 72.077

Pharmacophoric Properties
Hydrogen bond donors: 2	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.