MMsINC Database Search


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MMsINC code: MMs02161847

Type: Neutral
Formula: C₁₈H₂₀Cl₂O

SMILES:

Clc1cccc(Cl)c1OCc1c(C)c(C)c(C)c(C)c1C

InChI:

InChI=1/C18H20Cl2O/c1-10-11(2)13(4)15(14(5)12(10)3)9-21-18-16(19)7-6-8-17(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)=108.529 kcal/mol

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

Topological Properties
Globularity: 0.0336788	Sterimol/B1: 2.24881	Sterimol/B2: 3.19535	Sterimol/B3: 4.7497
Sterimol/B4: 4.75081	Sterimol/L: 15.1216

Surface and Volume Properties
Accessible surface: 520.61	Positive charged surface: 265.975	Negative charged surface: 254.635	Volume: 309.625
Hydrophobic surface: 509.024	Hydrophilic surface: 11.586

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.