MMsINC Database Search


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MMsINC code: MMs01257622

Type: Neutral
Formula: C₂₁H₂₃FNO₃+

SMILES:

Fc1ccccc1OCC[NH2+]CC(O)COc1cc2c(cc1)cccc2

InChI:

InChI=1/C21H22FNO3/c22-20-7-3-4-8-21(20)25-12-11-23-14-18(24)15-26-19-10-9-16-5-1-2-6-17(16)13-19/h1-10,13,18,23-24H,11-12,14-15H2/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.891 kcal/mol

Physical Properties
Molecular Weight: 356.417 g/mol	logS: -4.99285	SlogP: 2.361	Reactive groups: 0

Topological Properties
Globularity: 0.0225584	Sterimol/B1: 2.88751	Sterimol/B2: 3.28169	Sterimol/B3: 4.28364
Sterimol/B4: 5.69166	Sterimol/L: 21.5338

Surface and Volume Properties
Accessible surface: 657.84	Positive charged surface: 423.508	Negative charged surface: 225.086	Volume: 351.5
Hydrophobic surface: 596.585	Hydrophilic surface: 61.255

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs01257623
ENAMINE-ZINC02624386