MMsINC Database Search


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MMsINC code: MMs02137788

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

OC(C)c1ccccc1-c1ccccc1C(O)C

InChI:

InChI=1/C16H18O2/c1-11(17)13-7-3-5-9-15(13)16-10-6-4-8-14(16)12(2)18/h3-12,17-18H,1-2H3/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5857 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -4.00772	SlogP: 3.6512	Reactive groups: 0

Topological Properties
Globularity: 0.388062	Sterimol/B1: 2.37312	Sterimol/B2: 3.00858	Sterimol/B3: 5.788
Sterimol/B4: 6.40899	Sterimol/L: 11.224

Surface and Volume Properties
Accessible surface: 454.702	Positive charged surface: 285.159	Negative charged surface: 168.703	Volume: 253.75
Hydrophobic surface: 337.485	Hydrophilic surface: 117.217

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.