MMsINC Database Search


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MMsINC code: MMs03479970

Type: Ionized
Formula: C₁₆H₂₁ClNO₂+

SMILES:

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

InChI:

InChI=1/C16H20ClNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/p+1/t12-,13-,14+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9234 kcal/mol

Physical Properties
Molecular Weight: 294.802 g/mol	logS: -2.9699	SlogP: 1.6622	Reactive groups: 0

Topological Properties
Globularity: 0.240341	Sterimol/B1: 3.71379	Sterimol/B2: 3.98783	Sterimol/B3: 4.36429
Sterimol/B4: 5.94676	Sterimol/L: 13.6081

Surface and Volume Properties
Accessible surface: 504.509	Positive charged surface: 347.601	Negative charged surface: 156.908	Volume: 287.125
Hydrophobic surface: 443.44	Hydrophilic surface: 61.069

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:

MMs03479969
PUBCHEM-ZINC05996007