MMsINC Database Search


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MMsINC code: MMs02125593

Type: Ionized
Formula: C₁₇H₁₉ClNO+

SMILES:

Clc1cc2c(cc1O)C(C[NH+](CC2)C)c1ccccc1

InChI:

InChI=1/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7757 kcal/mol

Physical Properties
Molecular Weight: 288.798 g/mol	logS: -3.49208	SlogP: 2.24827	Reactive groups: 0

Topological Properties
Globularity: 0.25625	Sterimol/B1: 2.24866	Sterimol/B2: 3.36708	Sterimol/B3: 4.1937
Sterimol/B4: 8.09422	Sterimol/L: 13.5479

Surface and Volume Properties
Accessible surface: 498.866	Positive charged surface: 312.332	Negative charged surface: 186.535	Volume: 284.875
Hydrophobic surface: 422.007	Hydrophilic surface: 76.859

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02125590
LOPAC-ZINC02017838