MMsINC Database Search


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MMsINC code: MMs03269072

Type: Neutral
Formula: C₁₇H₁₇Cl₃O

SMILES:

Clc1cc(cc(Cc2ccc(Cl)cc2Cl)c1O)C(C)(C)C

InChI:

InChI=1/C17H17Cl3O/c1-17(2,3)12-7-11(16(21)15(20)8-12)6-10-4-5-13(18)9-14(10)19/h4-5,7-9,21H,6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4915 kcal/mol

Physical Properties
Molecular Weight: 343.681 g/mol	logS: -7.04831	SlogP: 6.24067	Reactive groups: 0

Topological Properties
Globularity: 0.13327	Sterimol/B1: 2.55309	Sterimol/B2: 3.83366	Sterimol/B3: 5.33969
Sterimol/B4: 6.71214	Sterimol/L: 14.2791

Surface and Volume Properties
Accessible surface: 534.44	Positive charged surface: 239.035	Negative charged surface: 295.405	Volume: 307
Hydrophobic surface: 458.637	Hydrophilic surface: 75.803

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.