MMsINC Database Search


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MMsINC code: MMs02173414

Type: Ionized
Formula: C₁₈H₂₁F₃NO₃-

SMILES:

FC(F)(F)c1ccc(cc1)CNC(=O)CC1(CCCCC1)CC(=O)[O-]

InChI:

InChI=1/C18H22F3NO3/c19-18(20,21)14-6-4-13(5-7-14)12-22-15(23)10-17(11-16(24)25)8-2-1-3-9-17/h4-7H,1-3,8-12H2,(H,22,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.698 kcal/mol

Physical Properties
Molecular Weight: 356.364 g/mol	logS: -5.28352	SlogP: 3.3801	Reactive groups: 0

Topological Properties
Globularity: 0.0711587	Sterimol/B1: 2.40551	Sterimol/B2: 2.98629	Sterimol/B3: 4.30586
Sterimol/B4: 7.04566	Sterimol/L: 17.496

Surface and Volume Properties
Accessible surface: 595.708	Positive charged surface: 320.561	Negative charged surface: 275.146	Volume: 319.75
Hydrophobic surface: 371.932	Hydrophilic surface: 223.776

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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:

MMs02173413
MAYBRIDGE-ZINC04389142