MMsINC Database Search


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MMsINC code: MMs01039490

Type: Ionized
Formula: C₂₂H₂₁ClNO₃-

SMILES:

Clc1ccccc1OCCn1c(ccc1CCC(=O)[O-])-c1ccc(cc1)C

InChI:

InChI=1/C22H22ClNO3/c1-16-6-8-17(9-7-16)20-12-10-18(11-13-22(25)26)24(20)14-15-27-21-5-3-2-4-19(21)23/h2-10,12H,11,13-15H2,1H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.77 kcal/mol

Physical Properties
Molecular Weight: 382.867 g/mol	logS: -5.49638	SlogP: 4.14479	Reactive groups: 0

Topological Properties
Globularity: 0.121001	Sterimol/B1: 2.43895	Sterimol/B2: 3.45894	Sterimol/B3: 4.23523
Sterimol/B4: 9.93811	Sterimol/L: 15.1896

Surface and Volume Properties
Accessible surface: 633.048	Positive charged surface: 360.666	Negative charged surface: 272.383	Volume: 372.125
Hydrophobic surface: 524.66	Hydrophilic surface: 108.388

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01039489
CHEMDIV-ZINC06811724