MMsINC Database Search


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MMsINC code: MMs00621703

Type: Neutral
Formula: C₂₀H₁₈ClNO₂

SMILES:

Clc1cc2c(nc(cc2C(OC(C)C)=O)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C20H18ClNO2/c1-12(2)24-20(23)17-11-19(14-6-4-13(3)5-7-14)22-18-9-8-15(21)10-16(17)18/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5654 kcal/mol

Physical Properties
Molecular Weight: 339.822 g/mol	logS: -6.61296	SlogP: 5.42882	Reactive groups: 0

Topological Properties
Globularity: 0.032519	Sterimol/B1: 3.26163	Sterimol/B2: 3.59248	Sterimol/B3: 3.92652
Sterimol/B4: 9.1296	Sterimol/L: 15.0182

Surface and Volume Properties
Accessible surface: 613.776	Positive charged surface: 315.645	Negative charged surface: 287.51	Volume: 326.875
Hydrophobic surface: 529.512	Hydrophilic surface: 84.264

Pharmacophoric Properties
Hydrogen bond donors: 0	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.