MMsINC Database Search


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MMsINC code: MMs01673470

Type: Neutral
Formula: C₁₉H₂₃ClN₂O₄

SMILES:

Clc1ccc(cc1)C(=O)NC(CC(C)C)C(OCc1c(noc1C)C)=O

InChI:

InChI=1/C19H23ClN2O4/c1-11(2)9-17(21-18(23)14-5-7-15(20)8-6-14)19(24)25-10-16-12(3)22-26-13(16)4/h5-8,11,17H,9-10H2,1-4H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5484 kcal/mol

Physical Properties
Molecular Weight: 378.856 g/mol	logS: -5.27392	SlogP: 4.09914	Reactive groups: 0

Topological Properties
Globularity: 0.12497	Sterimol/B1: 2.24394	Sterimol/B2: 5.14574	Sterimol/B3: 5.38164
Sterimol/B4: 6.66338	Sterimol/L: 18.3335

Surface and Volume Properties
Accessible surface: 660.946	Positive charged surface: 351.32	Negative charged surface: 309.626	Volume: 353.875
Hydrophobic surface: 542.552	Hydrophilic surface: 118.394

Pharmacophoric Properties
Hydrogen bond donors: 1	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.