MMsINC Database Search


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MMsINC code: MMs01237667

Type: Neutral
Formula: C₁₈H₁₆O

SMILES:

O=C/1c2c(CCC\C\1=C/c1ccccc1)cccc2

InChI:

InChI=1/C18H16O/c19-18-16(13-14-7-2-1-3-8-14)11-6-10-15-9-4-5-12-17(15)18/h1-5,7-9,12-13H,6,10-11H2/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7 kcal/mol

Physical Properties
Molecular Weight: 248.325 g/mol	logS: -4.86756	SlogP: 4.28917	Reactive groups: 1

Topological Properties
Globularity: 0.112156	Sterimol/B1: 2.58459	Sterimol/B2: 3.93518	Sterimol/B3: 4.41415
Sterimol/B4: 5.19998	Sterimol/L: 14.2507

Surface and Volume Properties
Accessible surface: 477.835	Positive charged surface: 265.998	Negative charged surface: 211.837	Volume: 259.875
Hydrophobic surface: 444.075	Hydrophilic surface: 33.76

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.