MMsINC Database Search


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MMsINC code: MMs00832242

Type: Ionized
Formula: C₂₁H₁₉FNO₂-

SMILES:

Fc1ccc(cc1)-c1n(-c2cc(ccc2C)C)c(cc1)CCC(=O)[O-]

InChI:

InChI=1/C21H20FNO2/c1-14-3-4-15(2)20(13-14)23-18(10-12-21(24)25)9-11-19(23)16-5-7-17(22)8-6-16/h3-9,11,13H,10,12H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1065 kcal/mol

Physical Properties
Molecular Weight: 336.386 g/mol	logS: -5.19668	SlogP: 3.58271	Reactive groups: 0

Topological Properties
Globularity: 0.208601	Sterimol/B1: 2.53249	Sterimol/B2: 2.76967	Sterimol/B3: 5.95949
Sterimol/B4: 8.89211	Sterimol/L: 14.9711

Surface and Volume Properties
Accessible surface: 568.559	Positive charged surface: 308.418	Negative charged surface: 260.142	Volume: 330.375
Hydrophobic surface: 475.078	Hydrophilic surface: 93.481

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

MMs00832241
CHEMDIV-ZINC00094811