MMsINC Database Search


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MMsINC code: MMs00774766

Type: Ionized
Formula: C₁₅H₁₇FNO+

SMILES:

Fc1ccccc1COc1ccccc1C[NH2+]C

InChI:

InChI=1/C15H16FNO/c1-17-10-12-6-3-5-9-15(12)18-11-13-7-2-4-8-14(13)16/h2-9,17H,10-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1381 kcal/mol

Physical Properties
Molecular Weight: 246.305 g/mol	logS: -3.21425	SlogP: 2.6307	Reactive groups: 0

Topological Properties
Globularity: 0.0506346	Sterimol/B1: 2.21134	Sterimol/B2: 2.74023	Sterimol/B3: 3.13344
Sterimol/B4: 8.20128	Sterimol/L: 14.0751

Surface and Volume Properties
Accessible surface: 475.621	Positive charged surface: 319.707	Negative charged surface: 155.915	Volume: 251.25
Hydrophobic surface: 428.285	Hydrophilic surface: 47.336

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00774765
CHEMBRIDGE-ZINC04657474