MMsINC Database Search


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MMsINC code: MMs00931644

Type: Neutral
Formula: C₂₀H₁₈ClNO₂

SMILES:

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

InChI:

InChI=1/C20H18ClNO2/c1-3-10-24-20(23)17-12-19(14-6-4-13(2)5-7-14)22-18-9-8-15(21)11-16(17)18/h4-9,11-12H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.045 kcal/mol

Physical Properties
Molecular Weight: 339.822 g/mol	logS: -6.48752	SlogP: 5.43042	Reactive groups: 0

Topological Properties
Globularity: 0.0110487	Sterimol/B1: 2.4673	Sterimol/B2: 2.54614	Sterimol/B3: 2.57215
Sterimol/B4: 11.2995	Sterimol/L: 15.7112

Surface and Volume Properties
Accessible surface: 607.431	Positive charged surface: 331.179	Negative charged surface: 266.137	Volume: 327.375
Hydrophobic surface: 535.603	Hydrophilic surface: 71.828

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.