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MMsINC code: MMs03758779

Type: Ionized
Formula: C₁₇H₂₂ClFNO₂+

SMILES:

Clc1ccc(cc1)C1CC2[NH+](C(CC2)C1C(OC)=O)CCF

InChI:

InChI=1/C17H21ClFNO2/c1-22-17(21)16-14(11-2-4-12(18)5-3-11)10-13-6-7-15(16)20(13)9-8-19/h2-5,13-16H,6-10H2,1H3/p+1/t13-,14-,15+,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1625 kcal/mol

Physical Properties
Molecular Weight: 326.819 g/mol	logS: -3.29359	SlogP: 2.0019	Reactive groups: 1

Topological Properties
Globularity: 0.19335	Sterimol/B1: 2.4491	Sterimol/B2: 3.08025	Sterimol/B3: 4.58032
Sterimol/B4: 8.00976	Sterimol/L: 15.2794

Surface and Volume Properties
Accessible surface: 537.671	Positive charged surface: 346.57	Negative charged surface: 191.101	Volume: 306.375
Hydrophobic surface: 462.56	Hydrophilic surface: 75.111

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:

MMs03758778
PUBCHEM-ZINC06482432