MMsINC Database Search


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MMsINC code: MMs02161846

Type: Neutral
Formula: C₁₈H₂₀Cl₂O

SMILES:

Clc1cc(Cl)ccc1OCc1c(C)c(C)c(C)c(C)c1C

InChI:

InChI=1/C18H20Cl2O/c1-10-11(2)13(4)16(14(5)12(10)3)9-21-18-7-6-15(19)8-17(18)20/h6-8H,9H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.891 kcal/mol

Physical Properties
Molecular Weight: 323.263 g/mol	logS: -7.04134	SlogP: 6.3809	Reactive groups: 0

Topological Properties
Globularity: 0.0877923	Sterimol/B1: 3.84709	Sterimol/B2: 4.71199	Sterimol/B3: 4.74622
Sterimol/B4: 4.74781	Sterimol/L: 16.339

Surface and Volume Properties
Accessible surface: 556.27	Positive charged surface: 260.87	Negative charged surface: 295.4	Volume: 308.875
Hydrophobic surface: 552.55	Hydrophilic surface: 3.72

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.