MMsINC Database Search


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MMsINC code: MMs02862831

Type: Neutral
Formula: C₁₆H₂₅ClNO+

SMILES:

Clc1ccc(cc1)C1(O)CCCCC1C[N+](C)(C)C

InChI:

InChI=1/C16H25ClNO/c1-18(2,3)12-14-6-4-5-11-16(14,19)13-7-9-15(17)10-8-13/h7-10,14,19H,4-6,11-12H2,1-3H3/q+1/t14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.436 kcal/mol

Physical Properties
Molecular Weight: 282.835 g/mol	logS: -3.0034	SlogP: 3.7355	Reactive groups: 0

Topological Properties
Globularity: 0.26697	Sterimol/B1: 3.63236	Sterimol/B2: 3.78774	Sterimol/B3: 4.01037
Sterimol/B4: 6.04107	Sterimol/L: 12.9164

Surface and Volume Properties
Accessible surface: 483.877	Positive charged surface: 339.102	Negative charged surface: 144.775	Volume: 284.625
Hydrophobic surface: 408.565	Hydrophilic surface: 75.312

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

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: no related molecules available.