MMsINC Database Search


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MMsINC code: MMs02133458

Type: Neutral
Formula: C₂₂H₁₈FNO

SMILES:

Fc1ccccc1-c1ccc(cc1)-c1[nH]c2c(cc(OC)cc2)c1C

InChI:

InChI=1/C22H18FNO/c1-14-19-13-17(25-2)11-12-21(19)24-22(14)16-9-7-15(8-10-16)18-5-3-4-6-20(18)23/h3-13,24H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6143 kcal/mol

Physical Properties
Molecular Weight: 331.39 g/mol	logS: -7.00217	SlogP: 5.95802	Reactive groups: 0

Topological Properties
Globularity: 0.036077	Sterimol/B1: 2.21747	Sterimol/B2: 3.12568	Sterimol/B3: 4.29082
Sterimol/B4: 6.42191	Sterimol/L: 20.3981

Surface and Volume Properties
Accessible surface: 589.461	Positive charged surface: 345.456	Negative charged surface: 233.967	Volume: 327.625
Hydrophobic surface: 557.863	Hydrophilic surface: 31.598

Pharmacophoric Properties
Hydrogen bond donors: 1	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.