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MMsINC code: MMs03466981

Type: Ionized
Formula: C₁₇H₂₃ClNO₃+

SMILES:

Clc1ccc(cc1)C(C(OC1CC2[NH+](C(C1)CC2)C)=O)CO

InChI:

InChI=1/C17H22ClNO3/c1-19-13-6-7-14(19)9-15(8-13)22-17(21)16(10-20)11-2-4-12(18)5-3-11/h2-5,13-16,20H,6-10H2,1H3/p+1/t13-,14+,15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3826 kcal/mol

Physical Properties
Molecular Weight: 324.828 g/mol	logS: -3.21265	SlogP: 1.1672	Reactive groups: 0

Topological Properties
Globularity: 0.0984101	Sterimol/B1: 2.49869	Sterimol/B2: 4.13324	Sterimol/B3: 5.06084
Sterimol/B4: 5.19305	Sterimol/L: 16.942

Surface and Volume Properties
Accessible surface: 567.916	Positive charged surface: 374.549	Negative charged surface: 193.367	Volume: 311.375
Hydrophobic surface: 470.135	Hydrophilic surface: 97.781

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs03466980
PUBCHEM-ZINC05967187