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MMsINC code: MMs00869405

Type: Ionized
Formula: C₂₄H₂₇F₃NO₄+

SMILES:

FC(F)(F)C=1Oc2c(ccc(O)c2C[NH+](CCC)CCC)C(=O)C=1c1ccccc1OC

InChI:

InChI=1/C24H26F3NO4/c1-4-12-28(13-5-2)14-17-18(29)11-10-16-21(30)20(15-8-6-7-9-19(15)31-3)23(24(25,26)27)32-22(16)17/h6-11,29H,4-5,12-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5131 kcal/mol

Physical Properties
Molecular Weight: 450.477 g/mol	logS: -6.23452	SlogP: 4.8407	Reactive groups: 1

Topological Properties
Globularity: 0.133698	Sterimol/B1: 3.40278	Sterimol/B2: 5.07183	Sterimol/B3: 6.62832
Sterimol/B4: 7.74097	Sterimol/L: 16.9034

Surface and Volume Properties
Accessible surface: 694.37	Positive charged surface: 455.733	Negative charged surface: 238.637	Volume: 414.25
Hydrophobic surface: 510.852	Hydrophilic surface: 183.518

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Parent related molecule:

MMs00869404
CHEMDIV-ZINC01913325