MMsINC Database Search


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MMsINC code: MMs03830807

Type: Neutral
Formula: C₁₈H₁₆O

SMILES:

o1c2c(cc1/C(=C/c1ccccc1)/CC)cccc2

InChI:

InChI=1/C18H16O/c1-2-15(12-14-8-4-3-5-9-14)18-13-16-10-6-7-11-17(16)19-18/h3-13H,2H2,1H3/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9129 kcal/mol

Physical Properties
Molecular Weight: 248.325 g/mol	logS: -5.76258	SlogP: 5.3834	Reactive groups: 0

Topological Properties
Globularity: 0.1859	Sterimol/B1: 2.52064	Sterimol/B2: 2.88744	Sterimol/B3: 4.443
Sterimol/B4: 9.55084	Sterimol/L: 11.7471

Surface and Volume Properties
Accessible surface: 495.937	Positive charged surface: 299.676	Negative charged surface: 193.271	Volume: 264.5
Hydrophobic surface: 472.778	Hydrophilic surface: 23.159

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.