MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00916676

Type: Ionized
Formula: C₂₁H₁₉ClNO₃-

SMILES:

Clc1cc(C)c(-n2c(ccc2CCC(=O)[O-])-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C21H20ClNO3/c1-14-13-16(22)5-10-19(14)23-17(7-12-21(24)25)6-11-20(23)15-3-8-18(26-2)9-4-15/h3-6,8-11,13H,7,12H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0189 kcal/mol

Physical Properties
Molecular Weight: 368.84 g/mol	logS: -5.21245	SlogP: 3.79719	Reactive groups: 0

Topological Properties
Globularity: 0.157834	Sterimol/B1: 2.41566	Sterimol/B2: 5.8146	Sterimol/B3: 6.37034
Sterimol/B4: 6.71515	Sterimol/L: 16.6318

Surface and Volume Properties
Accessible surface: 607.993	Positive charged surface: 336.114	Negative charged surface: 271.879	Volume: 351.875
Hydrophobic surface: 500.612	Hydrophilic surface: 107.381

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:

MMs00916675
CHEMDIV-ZINC03672678