MMsINC Database Search


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MMsINC code: MMs02389924

Type: Neutral
Formula: C₁₆H₁₄O

SMILES:

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

InChI:

InChI=1/C16H14O/c1-13(17)16(15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-12H,1H3/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3874 kcal/mol

Physical Properties
Molecular Weight: 222.287 g/mol	logS: -3.98046	SlogP: 3.8162	Reactive groups: 1

Topological Properties
Globularity: 0.115815	Sterimol/B1: 2.43089	Sterimol/B2: 3.28653	Sterimol/B3: 3.89899
Sterimol/B4: 6.16693	Sterimol/L: 14.2748

Surface and Volume Properties
Accessible surface: 458.753	Positive charged surface: 260.242	Negative charged surface: 198.511	Volume: 238.375
Hydrophobic surface: 439.5	Hydrophilic surface: 19.253

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.