MMsINC Database Search


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MMsINC code: MMs01330387

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1ncccc1C(OC(C(=O)Nc1ccc(cc1)CC)C)=O

InChI:

InChI=1/C17H17ClN2O3/c1-3-12-6-8-13(9-7-12)20-16(21)11(2)23-17(22)14-5-4-10-19-15(14)18/h4-11H,3H2,1-2H3,(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.313 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -4.8668	SlogP: 3.48137	Reactive groups: 0

Topological Properties
Globularity: 0.0389676	Sterimol/B1: 3.27954	Sterimol/B2: 3.83684	Sterimol/B3: 4.07169
Sterimol/B4: 5.03956	Sterimol/L: 18.746

Surface and Volume Properties
Accessible surface: 593.81	Positive charged surface: 343.041	Negative charged surface: 250.769	Volume: 307
Hydrophobic surface: 468.922	Hydrophilic surface: 124.888

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.