MMsINC Database Search


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MMsINC code: MMs02348600

Type: Neutral
Formula: C₁₆H₁₆O

SMILES:

O=C(CC)c1cccc(-c2ccccc2)c1C

InChI:

InChI=1/C16H16O/c1-3-16(17)15-11-7-10-14(12(15)2)13-8-5-4-6-9-13/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.345 kcal/mol

Physical Properties
Molecular Weight: 224.303 g/mol	logS: -4.79922	SlogP: 4.25472	Reactive groups: 0

Topological Properties
Globularity: 0.0542476	Sterimol/B1: 2.56275	Sterimol/B2: 2.87595	Sterimol/B3: 3.36049
Sterimol/B4: 6.21885	Sterimol/L: 14.8959

Surface and Volume Properties
Accessible surface: 459.236	Positive charged surface: 279.306	Negative charged surface: 177.045	Volume: 241.5
Hydrophobic surface: 419.585	Hydrophilic surface: 39.651

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.