MMsINC Database Search


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MMsINC code: MMs02137786

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5217 kcal/mol

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

Topological Properties
Globularity: 0.526492	Sterimol/B1: 2.14708	Sterimol/B2: 3.71442	Sterimol/B3: 4.78497
Sterimol/B4: 7.47703	Sterimol/L: 11.8595

Surface and Volume Properties
Accessible surface: 460.178	Positive charged surface: 288.895	Negative charged surface: 170.996	Volume: 252.625
Hydrophobic surface: 340.689	Hydrophilic surface: 119.489

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.