MMsINC Database Search


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MMsINC code: MMs01197803

Type: Neutral
Formula: C₁₉H₂₂ClNO₄

SMILES:

Clc1ccccc1OC(C(=O)c1c(C)c(n(CC)c1C)C(OC)=O)C

InChI:

InChI=1/C19H22ClNO4/c1-6-21-12(3)16(11(2)17(21)19(23)24-5)18(22)13(4)25-15-10-8-7-9-14(15)20/h7-10,13H,6H2,1-5H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2824 kcal/mol

Physical Properties
Molecular Weight: 363.841 g/mol	logS: -4.26896	SlogP: 4.48144	Reactive groups: 0

Topological Properties
Globularity: 0.0763866	Sterimol/B1: 3.199	Sterimol/B2: 4.27313	Sterimol/B3: 4.39809
Sterimol/B4: 6.51974	Sterimol/L: 16.8234

Surface and Volume Properties
Accessible surface: 617.68	Positive charged surface: 361.079	Negative charged surface: 256.601	Volume: 346.375
Hydrophobic surface: 518.524	Hydrophilic surface: 99.156

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.