MMsINC Database Search


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MMsINC code: MMs03275748

Type: Neutral
Formula: C₂₀H₂₃Cl₃O₂

SMILES:

ClC(Cl)(Cl)C(c1cc(C(C)C)c(O)cc1)c1cc(C(C)C)c(O)cc1

InChI:

InChI=1/C20H23Cl3O2/c1-11(2)15-9-13(5-7-17(15)24)19(20(21,22)23)14-6-8-18(25)16(10-14)12(3)4/h5-12,19,24-25H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.99 kcal/mol

Physical Properties
Molecular Weight: 401.761 g/mol	logS: -7.12805	SlogP: 7.2666	Reactive groups: 0

Topological Properties
Globularity: 0.168701	Sterimol/B1: 2.72524	Sterimol/B2: 3.72989	Sterimol/B3: 5.36664
Sterimol/B4: 8.23	Sterimol/L: 14.508

Surface and Volume Properties
Accessible surface: 619.43	Positive charged surface: 334.275	Negative charged surface: 285.154	Volume: 364.125
Hydrophobic surface: 323.758	Hydrophilic surface: 295.672

Pharmacophoric Properties
Hydrogen bond donors: 2	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.