MMsINC Database Search


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MMsINC code: MMs02484461

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

O1CC(O)(C)C1(c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H16O2/c1-15(17)12-18-16(15,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,17H,12H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6118 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -3.54249	SlogP: 3.0229	Reactive groups: 0

Topological Properties
Globularity: 0.311154	Sterimol/B1: 2.68843	Sterimol/B2: 2.91526	Sterimol/B3: 4.81301
Sterimol/B4: 6.17557	Sterimol/L: 11.8506

Surface and Volume Properties
Accessible surface: 444.588	Positive charged surface: 246.831	Negative charged surface: 167.7	Volume: 246.625
Hydrophobic surface: 370.612	Hydrophilic surface: 73.976

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.