MMsINC Database Search


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MMsINC code: MMs02215847

Type: Neutral
Formula: C₁₉H₂₂ClNO₂

SMILES:

Clc1cc(NC(Oc2c(cccc2C(C)C)C(C)C)=O)ccc1

InChI:

InChI=1/C19H22ClNO2/c1-12(2)16-9-6-10-17(13(3)4)18(16)23-19(22)21-15-8-5-7-14(20)11-15/h5-13H,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2887 kcal/mol

Physical Properties
Molecular Weight: 331.843 g/mol	logS: -6.51223	SlogP: 6.1977	Reactive groups: 0

Topological Properties
Globularity: 0.150716	Sterimol/B1: 2.32366	Sterimol/B2: 2.45941	Sterimol/B3: 6.02691
Sterimol/B4: 9.06275	Sterimol/L: 14.2009

Surface and Volume Properties
Accessible surface: 587.301	Positive charged surface: 326.541	Negative charged surface: 260.76	Volume: 327.75
Hydrophobic surface: 475.848	Hydrophilic surface: 111.453

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.