MMsINC Database Search


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MMsINC code: MMs00747520

Type: Neutral
Formula: C₂₁H₁₈FNO

SMILES:

Fc1ccc(OCCCn2c3c(c4c2cccc4)cccc3)cc1

InChI:

InChI=1/C21H18FNO/c22-16-10-12-17(13-11-16)24-15-5-14-23-20-8-3-1-6-18(20)19-7-2-4-9-21(19)23/h1-4,6-13H,5,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2504 kcal/mol

Physical Properties
Molecular Weight: 319.379 g/mol	logS: -5.75694	SlogP: 5.6691	Reactive groups: 0

Topological Properties
Globularity: 0.0545518	Sterimol/B1: 2.93245	Sterimol/B2: 3.76143	Sterimol/B3: 3.87349
Sterimol/B4: 9.00035	Sterimol/L: 16.9843

Surface and Volume Properties
Accessible surface: 588.924	Positive charged surface: 313.139	Negative charged surface: 264.928	Volume: 316.125
Hydrophobic surface: 582.427	Hydrophilic surface: 6.497

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.