MMsINC Database Search


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MMsINC code: MMs00540162

Type: Neutral
Formula: C₁₈H₁₅ClO₂

SMILES:

Clc1cc(OCCOc2c3c(ccc2)cccc3)ccc1

InChI:

InChI=1/C18H15ClO2/c19-15-7-4-8-16(13-15)20-11-12-21-18-10-3-6-14-5-1-2-9-17(14)18/h1-10,13H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5634 kcal/mol

Physical Properties
Molecular Weight: 298.769 g/mol	logS: -5.89215	SlogP: 4.951	Reactive groups: 0

Topological Properties
Globularity: 0.048365	Sterimol/B1: 2.66744	Sterimol/B2: 3.78458	Sterimol/B3: 3.98631
Sterimol/B4: 7.0882	Sterimol/L: 16.1682

Surface and Volume Properties
Accessible surface: 558.374	Positive charged surface: 282.428	Negative charged surface: 264.875	Volume: 286.875
Hydrophobic surface: 552.172	Hydrophilic surface: 6.202

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.