MMsINC Database Search


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MMsINC code: MMs02289571

Type: Ionized
Formula: C₁₉H₂₃FNO₂+

SMILES:

Fc1ccc(Oc2ccc(cc2)C(=O)CC[NH+](CC)CC)cc1

InChI:

InChI=1/C19H22FNO2/c1-3-21(4-2)14-13-19(22)15-5-9-17(10-6-15)23-18-11-7-16(20)8-12-18/h5-12H,3-4,13-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8691 kcal/mol

Physical Properties
Molecular Weight: 316.396 g/mol	logS: -4.17732	SlogP: 3.1155	Reactive groups: 0

Topological Properties
Globularity: 0.0472664	Sterimol/B1: 2.53386	Sterimol/B2: 3.4048	Sterimol/B3: 3.92592
Sterimol/B4: 6.38405	Sterimol/L: 18.4641

Surface and Volume Properties
Accessible surface: 614.195	Positive charged surface: 387.159	Negative charged surface: 227.036	Volume: 325.625
Hydrophobic surface: 524.951	Hydrophilic surface: 89.244

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

search links for this molecule:

Parent related molecule:

MMs02289570
NCID-ZINC01649608