MMsINC Database Search


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MMsINC code: MMs02300467

Type: Neutral
Formula: C₁₆H₁₆O

SMILES:

O=C(C(Cc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C16H16O/c1-13(12-14-8-4-2-5-9-14)16(17)15-10-6-3-7-11-15/h2-11,13H,12H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9028 kcal/mol

Physical Properties
Molecular Weight: 224.303 g/mol	logS: -3.60285	SlogP: 3.74807	Reactive groups: 0

Topological Properties
Globularity: 0.0925704	Sterimol/B1: 2.16174	Sterimol/B2: 2.87866	Sterimol/B3: 4.87148
Sterimol/B4: 5.00501	Sterimol/L: 14.5869

Surface and Volume Properties
Accessible surface: 460.725	Positive charged surface: 253.456	Negative charged surface: 207.269	Volume: 240.25
Hydrophobic surface: 416.718	Hydrophilic surface: 44.007

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.