MMsINC Database Search


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MMsINC code: MMs00704601

Type: Neutral
Formula: C₂₁H₂₀FNO₃

SMILES:

Fc1ccccc1COc1c(cccc1OC)CNc1ccccc1O

InChI:

InChI=1/C21H20FNO3/c1-25-20-12-6-8-15(13-23-18-10-4-5-11-19(18)24)21(20)26-14-16-7-2-3-9-17(16)22/h2-12,23-24H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.879 kcal/mol

Physical Properties
Molecular Weight: 353.393 g/mol	logS: -4.75093	SlogP: 5.2638	Reactive groups: 0

Topological Properties
Globularity: 0.160443	Sterimol/B1: 3.83613	Sterimol/B2: 4.43779	Sterimol/B3: 6.07923
Sterimol/B4: 6.41381	Sterimol/L: 15.01

Surface and Volume Properties
Accessible surface: 611.172	Positive charged surface: 381.563	Negative charged surface: 229.609	Volume: 339.5
Hydrophobic surface: 554.41	Hydrophilic surface: 56.762

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.