MMsINC Database Search


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MMsINC code: MMs02758697

Type: Neutral
Formula: C₁₆H₁₆O

SMILES:

O=C(C(C)(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H16O/c1-16(2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2859 kcal/mol

Physical Properties
Molecular Weight: 224.303 g/mol	logS: -3.9227	SlogP: 3.8471	Reactive groups: 0

Topological Properties
Globularity: 0.225922	Sterimol/B1: 2.47064	Sterimol/B2: 2.80674	Sterimol/B3: 4.10597
Sterimol/B4: 7.37295	Sterimol/L: 11.9459

Surface and Volume Properties
Accessible surface: 442.094	Positive charged surface: 246.48	Negative charged surface: 195.613	Volume: 236.25
Hydrophobic surface: 386.493	Hydrophilic surface: 55.601

Pharmacophoric Properties
Hydrogen bond donors: 0	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.