MMsINC Database Search


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

MMsINC code: MMs00866300

Type: Neutral
Formula: C₂₀H₂₂ClNO₃

SMILES:

Clc1ccc(cc1)C1CC(=O)c2c([nH]c(C(OC(CC)C)=O)c2C)C1

InChI:

InChI=1/C20H22ClNO3/c1-4-11(2)25-20(24)19-12(3)18-16(22-19)9-14(10-17(18)23)13-5-7-15(21)8-6-13/h5-8,11,14,22H,4,9-10H2,1-3H3/t11-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4625 kcal/mol

Physical Properties
Molecular Weight: 359.853 g/mol	logS: -4.34125	SlogP: 4.84449	Reactive groups: 0

Topological Properties
Globularity: 0.0718613	Sterimol/B1: 2.13869	Sterimol/B2: 2.46403	Sterimol/B3: 5.49307
Sterimol/B4: 7.64394	Sterimol/L: 18.4486

Surface and Volume Properties
Accessible surface: 627.831	Positive charged surface: 362.857	Negative charged surface: 264.974	Volume: 344.375
Hydrophobic surface: 497.37	Hydrophilic surface: 130.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

Ions/Tautomers related molecules: no related molecules available.