MMsINC Database Search


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MMsINC code: MMs00965388

Type: Neutral
Formula: C₂₀H₂₂ClNO₃

SMILES:

Clc1ccccc1C1CC(=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)9-13(10-17(18)23)14-7-5-6-8-15(14)21/h5-8,11,13,22H,4,9-10H2,1-3H3/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9669 kcal/mol

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

Topological Properties
Globularity: 0.0761062	Sterimol/B1: 2.46491	Sterimol/B2: 3.28541	Sterimol/B3: 5.51308
Sterimol/B4: 7.63168	Sterimol/L: 17.3078

Surface and Volume Properties
Accessible surface: 619.871	Positive charged surface: 360.389	Negative charged surface: 259.482	Volume: 341.125
Hydrophobic surface: 489.41	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

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Ions/Tautomers related molecules: no related molecules available.