MMsINC Database Search


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MMsINC code: MMs03785053

Type: Ionized
Formula: C₁₈H₂₃FNO₃+

SMILES:

Fc1ccccc1OCC(O)C[NH+](Cc1ccccc1)CCO

InChI:

InChI=1/C18H22FNO3/c19-17-8-4-5-9-18(17)23-14-16(22)13-20(10-11-21)12-15-6-2-1-3-7-15/h1-9,16,21-22H,10-14H2/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7727 kcal/mol

Physical Properties
Molecular Weight: 320.384 g/mol	logS: -2.96656	SlogP: 0.9092	Reactive groups: 0

Topological Properties
Globularity: 0.0738371	Sterimol/B1: 2.37743	Sterimol/B2: 4.03989	Sterimol/B3: 4.09183
Sterimol/B4: 6.76787	Sterimol/L: 18.0403

Surface and Volume Properties
Accessible surface: 586.183	Positive charged surface: 400.982	Negative charged surface: 185.2	Volume: 319.875
Hydrophobic surface: 513.425	Hydrophilic surface: 72.758

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs03785052
PUBCHEM-ZINC06529471