MMsINC Database Search


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MMsINC code: MMs03757682

Type: Ionized
Formula: C₁₇H₂₃FNO₂+

SMILES:

FCc1ccccc1C1CC2[NH+](C(CC2)C1C(OC)=O)C

InChI:

InChI=1/C17H22FNO2/c1-19-12-7-8-15(19)16(17(20)21-2)14(9-12)13-6-4-3-5-11(13)10-18/h3-6,12,14-16H,7-10H2,1-2H3/p+1/t12-,14-,15+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3035 kcal/mol

Physical Properties
Molecular Weight: 292.374 g/mol	logS: -2.53286	SlogP: 1.7447	Reactive groups: 1

Topological Properties
Globularity: 0.299595	Sterimol/B1: 3.53957	Sterimol/B2: 3.96505	Sterimol/B3: 5.12065
Sterimol/B4: 6.03205	Sterimol/L: 12.4125

Surface and Volume Properties
Accessible surface: 497.21	Positive charged surface: 384.576	Negative charged surface: 112.634	Volume: 291
Hydrophobic surface: 404.21	Hydrophilic surface: 93

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs03757681
PUBCHEM-ZINC06481296