MMsINC Database Search


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MMsINC code: MMs03247547

Type: Neutral
Formula: C₁₈H₂₂O₂

SMILES:

Oc1ccc(cc1)C(C(C)(C)c1ccc(O)cc1)(C)C

InChI:

InChI=1/C18H22O2/c1-17(2,13-5-9-15(19)10-6-13)18(3,4)14-7-11-16(20)12-8-14/h5-12,19-20H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.384 kcal/mol

Physical Properties
Molecular Weight: 270.372 g/mol	logS: -5.21316	SlogP: 4.3532	Reactive groups: 0

Topological Properties
Globularity: 0.337101	Sterimol/B1: 1.969	Sterimol/B2: 3.64841	Sterimol/B3: 5.65757
Sterimol/B4: 7.08873	Sterimol/L: 11.4787

Surface and Volume Properties
Accessible surface: 471.232	Positive charged surface: 295.675	Negative charged surface: 175.557	Volume: 277.375
Hydrophobic surface: 307.897	Hydrophilic surface: 163.335

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.