MMsINC Database Search


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MMsINC code: MMs03038210

Type: Neutral
Formula: C₁₈H₁₆ClNO₂

SMILES:

Clc1ccc2c([nH]c(-c3ccccc3OCC)c2C=O)c1C

InChI:

InChI=1/C18H16ClNO2/c1-3-22-16-7-5-4-6-13(16)18-14(10-21)12-8-9-15(19)11(2)17(12)20-18/h4-10,20H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1351 kcal/mol

Physical Properties
Molecular Weight: 313.784 g/mol	logS: -5.34842	SlogP: 5.00792	Reactive groups: 1

Topological Properties
Globularity: 0.163159	Sterimol/B1: 2.06345	Sterimol/B2: 2.48702	Sterimol/B3: 5.84048
Sterimol/B4: 8.58037	Sterimol/L: 14.5411

Surface and Volume Properties
Accessible surface: 543.314	Positive charged surface: 292.485	Negative charged surface: 245.181	Volume: 294.125
Hydrophobic surface: 458.725	Hydrophilic surface: 84.589

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.