MMsINC Database Search


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MMsINC code: MMs03031650

Type: Ionized
Formula: C₁₃H₁₇ClNO+

SMILES:

Clc1ccccc1C1[NH2+]C(CC(=O)C1)(C)C

InChI:

InChI=1/C13H16ClNO/c1-13(2)8-9(16)7-12(15-13)10-5-3-4-6-11(10)14/h3-6,12,15H,7-8H2,1-2H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8856 kcal/mol

Physical Properties
Molecular Weight: 238.738 g/mol	logS: -2.73373	SlogP: 2.1815	Reactive groups: 0

Topological Properties
Globularity: 0.144331	Sterimol/B1: 2.44292	Sterimol/B2: 3.39035	Sterimol/B3: 4.85486
Sterimol/B4: 5.45953	Sterimol/L: 12.3388

Surface and Volume Properties
Accessible surface: 433.447	Positive charged surface: 242.456	Negative charged surface: 190.992	Volume: 236.25
Hydrophobic surface: 351.786	Hydrophilic surface: 81.661

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03031649
PUBCHEM-ZINC03642083