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MMsINC code: MMs02732751

Type: Ionized
Formula: C₂₇H₃₀F₂NO₂+

SMILES:

Fc1ccc(cc1)C(OCC[NH+]1CCC(O)(CC1)c1ccccc1C)c1ccc(F)cc1

InChI:

InChI=1/C27H29F2NO2/c1-20-4-2-3-5-25(20)27(31)14-16-30(17-15-27)18-19-32-26(21-6-10-23(28)11-7-21)22-8-12-24(29)13-9-22/h2-13,26,31H,14-19H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1441 kcal/mol

Physical Properties
Molecular Weight: 438.538 g/mol	logS: -6.3241	SlogP: 4.35272	Reactive groups: 0

Topological Properties
Globularity: 0.176018	Sterimol/B1: 3.24003	Sterimol/B2: 5.37926	Sterimol/B3: 5.50572
Sterimol/B4: 6.36765	Sterimol/L: 17.1755

Surface and Volume Properties
Accessible surface: 682.929	Positive charged surface: 435.873	Negative charged surface: 247.056	Volume: 436.5
Hydrophobic surface: 641.667	Hydrophilic surface: 41.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02732750
PUBCHEM-ZINC00717595