MMsINC Database Search


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MMsINC code: MMs00832237

Type: Ionized
Formula: C₂₁H₁₉FNO₂-

SMILES:

Fc1ccc(cc1)-c1n(-c2cccc(C)c2C)c(cc1)CCC(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2738 kcal/mol

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

Topological Properties
Globularity: 0.212962	Sterimol/B1: 2.40842	Sterimol/B2: 3.13702	Sterimol/B3: 5.41197
Sterimol/B4: 9.03461	Sterimol/L: 14.8412

Surface and Volume Properties
Accessible surface: 566.774	Positive charged surface: 305.949	Negative charged surface: 260.826	Volume: 329
Hydrophobic surface: 473.372	Hydrophilic surface: 93.402

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

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Parent related molecule:

MMs00832236
CHEMDIV-ZINC00094803