MMsINC Database Search


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MMsINC code: MMs00928794

Type: Ionized
Formula: C₂₁H₁₉ClNO₂-

SMILES:

Clc1ccc(cc1)-c1n(c(cc1)CCC(=O)[O-])-c1ccc(cc1)CC

InChI:

InChI=1/C21H20ClNO2/c1-2-15-3-9-18(10-4-15)23-19(12-14-21(24)25)11-13-20(23)16-5-7-17(22)8-6-16/h3-11,13H,2,12,14H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6428 kcal/mol

Physical Properties
Molecular Weight: 352.841 g/mol	logS: -5.99074	SlogP: 4.04254	Reactive groups: 0

Topological Properties
Globularity: 0.148644	Sterimol/B1: 2.48053	Sterimol/B2: 3.10375	Sterimol/B3: 4.11181
Sterimol/B4: 10.0953	Sterimol/L: 14.9954

Surface and Volume Properties
Accessible surface: 612.705	Positive charged surface: 320.663	Negative charged surface: 292.042	Volume: 342
Hydrophobic surface: 491.877	Hydrophilic surface: 120.828

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

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:

MMs00928793
CHEMDIV-ZINC04140620