MMsINC Database Search


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MMsINC code: MMs02755202

Type: Neutral
Formula: C₁₆H₁₄O

SMILES:

O=C1CC(Cc2c1cccc2)c1ccccc1

InChI:

InChI=1/C16H14O/c17-16-11-14(12-6-2-1-3-7-12)10-13-8-4-5-9-15(13)16/h1-9,14H,10-11H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.137 kcal/mol

Physical Properties
Molecular Weight: 222.287 g/mol	logS: -3.77296	SlogP: 3.59927	Reactive groups: 0

Topological Properties
Globularity: 0.0983453	Sterimol/B1: 3.55692	Sterimol/B2: 3.73114	Sterimol/B3: 3.89798
Sterimol/B4: 5.15864	Sterimol/L: 14.2877

Surface and Volume Properties
Accessible surface: 444.084	Positive charged surface: 245.101	Negative charged surface: 198.983	Volume: 229.625
Hydrophobic surface: 404.832	Hydrophilic surface: 39.252

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.