MMsINC Database Search


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MMsINC code: MMs02878743

Type: Neutral
Formula: C₁₉H₂₂Cl₂O

SMILES:

Clc1cc(ccc1C)C(O)(C(C)(C)C)c1cc(Cl)c(cc1)C

InChI:

InChI=1/C19H22Cl2O/c1-12-6-8-14(10-16(12)20)19(22,18(3,4)5)15-9-7-13(2)17(21)11-15/h6-11,22H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.393 kcal/mol

Physical Properties
Molecular Weight: 337.29 g/mol	logS: -5.64584	SlogP: 6.20374	Reactive groups: 0

Topological Properties
Globularity: 0.244714	Sterimol/B1: 2.46472	Sterimol/B2: 4.30325	Sterimol/B3: 4.41432
Sterimol/B4: 7.91236	Sterimol/L: 13.814

Surface and Volume Properties
Accessible surface: 548.469	Positive charged surface: 273.572	Negative charged surface: 274.897	Volume: 319.875
Hydrophobic surface: 485.542	Hydrophilic surface: 62.927

Pharmacophoric Properties
Hydrogen bond donors: 1	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.