MMsINC Database Search


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MMsINC code: MMs03281926

Type: Neutral
Formula: C₁₇H₂₀O₂

SMILES:

O(c1ccccc1CO)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H20O2/c1-17(2,3)14-8-10-15(11-9-14)19-16-7-5-4-6-13(16)12-18/h4-11,18H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.319 kcal/mol

Physical Properties
Molecular Weight: 256.345 g/mol	logS: -4.95819	SlogP: 4.5351	Reactive groups: 0

Topological Properties
Globularity: 0.0772592	Sterimol/B1: 2.3926	Sterimol/B2: 3.09913	Sterimol/B3: 4.85245
Sterimol/B4: 5.4495	Sterimol/L: 14.6935

Surface and Volume Properties
Accessible surface: 510.246	Positive charged surface: 332.518	Negative charged surface: 177.728	Volume: 271.875
Hydrophobic surface: 403.191	Hydrophilic surface: 107.055

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.