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MMsINC code: MMs01672219

Type: Ionized
Formula: C₁₈H₂₃ClNO₂+

SMILES:

Clc1cc2c(OC(=O)C=C2C[NH2+]C2CCCCC2C)cc1C

InChI:

InChI=1/C18H22ClNO2/c1-11-5-3-4-6-16(11)20-10-13-8-18(21)22-17-7-12(2)15(19)9-14(13)17/h7-9,11,16,20H,3-6,10H2,1-2H3/p+1/t11-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1039 kcal/mol

Physical Properties
Molecular Weight: 320.84 g/mol	logS: -5.09081	SlogP: 3.09292	Reactive groups: 0

Topological Properties
Globularity: 0.092103	Sterimol/B1: 3.13093	Sterimol/B2: 3.31337	Sterimol/B3: 4.20027
Sterimol/B4: 8.42251	Sterimol/L: 14.9251

Surface and Volume Properties
Accessible surface: 566.697	Positive charged surface: 351.902	Negative charged surface: 214.795	Volume: 316.5
Hydrophobic surface: 466.393	Hydrophilic surface: 100.304

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01672218
ENAMINE-ZINC06552423