MMsINC Database Search


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MMsINC code: MMs02690650

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

O1c2c(cc3c(c2)cccc3)C(=O)CC12CCCCC2

InChI:

InChI=1/C18H18O2/c19-16-12-18(8-4-1-5-9-18)20-17-11-14-7-3-2-6-13(14)10-15(16)17/h2-3,6-7,10-11H,1,4-5,8-9,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8912 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -5.11995	SlogP: 4.5079	Reactive groups: 0

Topological Properties
Globularity: 0.0936664	Sterimol/B1: 3.73507	Sterimol/B2: 3.85407	Sterimol/B3: 4.02424
Sterimol/B4: 5.36969	Sterimol/L: 13.8843

Surface and Volume Properties
Accessible surface: 481.493	Positive charged surface: 293.635	Negative charged surface: 176.786	Volume: 265.25
Hydrophobic surface: 442.129	Hydrophilic surface: 39.364

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.