MMsINC Database Search


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MMsINC code: MMs00111830

Type: Ionized
Formula: C₁₅H₁₈ClN₂O₂+

SMILES:

Clc1cc(N2C(=O)C([NH+]3CCCCC3)CC2=O)ccc1

InChI:

InChI=1/C15H17ClN2O2/c16-11-5-4-6-12(9-11)18-14(19)10-13(15(18)20)17-7-2-1-3-8-17/h4-6,9,13H,1-3,7-8,10H2/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5122 kcal/mol

Physical Properties
Molecular Weight: 293.774 g/mol	logS: -3.26099	SlogP: 1.0407	Reactive groups: 0

Topological Properties
Globularity: 0.12234	Sterimol/B1: 3.55269	Sterimol/B2: 4.28635	Sterimol/B3: 4.52805
Sterimol/B4: 5.75009	Sterimol/L: 13.9421

Surface and Volume Properties
Accessible surface: 502.041	Positive charged surface: 297.5	Negative charged surface: 204.541	Volume: 276.75
Hydrophobic surface: 428.428	Hydrophilic surface: 73.613

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00111829
ASINEX-ZINC00295174