MMsINC Database Search


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MMsINC code: MMs02698206

Type: Neutral
Formula: C₁₉H₁₅ClO₂

SMILES:

Clc1ccc(cc1)CC(OCc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C19H15ClO2/c20-17-10-8-14(9-11-17)12-19(21)22-13-16-6-3-5-15-4-1-2-7-18(15)16/h1-11H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6869 kcal/mol

Physical Properties
Molecular Weight: 310.78 g/mol	logS: -6.20815	SlogP: 5.04547	Reactive groups: 1

Topological Properties
Globularity: 0.0390266	Sterimol/B1: 3.21951	Sterimol/B2: 3.61686	Sterimol/B3: 3.62039
Sterimol/B4: 6.78603	Sterimol/L: 18.1089

Surface and Volume Properties
Accessible surface: 566.207	Positive charged surface: 274.748	Negative charged surface: 280.388	Volume: 295.375
Hydrophobic surface: 535.986	Hydrophilic surface: 30.221

Pharmacophoric Properties
Hydrogen bond donors: 0	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.