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MMsINC code: MMs01713902

Type: Neutral
Formula: C₁₆H₂₅ClNO₃+

SMILES:

Clc1ccc(cc1)C(OCC(O)C[NH+]1CC(O)CCC1)C

InChI:

InChI=1/C16H24ClNO3/c1-12(13-4-6-14(17)7-5-13)21-11-16(20)10-18-8-2-3-15(19)9-18/h4-7,12,15-16,19-20H,2-3,8-11H2,1H3/p+1/t12-,15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1213 kcal/mol

Physical Properties
Molecular Weight: 314.833 g/mol	logS: -2.58338	SlogP: 0.9136	Reactive groups: 0

Topological Properties
Globularity: 0.0893164	Sterimol/B1: 2.35887	Sterimol/B2: 2.59663	Sterimol/B3: 4.71398
Sterimol/B4: 7.9055	Sterimol/L: 16.8315

Surface and Volume Properties
Accessible surface: 589.153	Positive charged surface: 400.757	Negative charged surface: 188.396	Volume: 309.875
Hydrophobic surface: 475.706	Hydrophilic surface: 113.447

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01713903
ENAMINE-ZINC06937559