MMsINC Database Search


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MMsINC code: MMs02285547

Type: Neutral
Formula: C₂₀H₂₄O₂

SMILES:

O1CC(COC1(C=C)c1cc2c(cc1)cccc2)(CC)CC

InChI:

InChI=1/C20H24O2/c1-4-19(5-2)14-21-20(6-3,22-15-19)18-12-11-16-9-7-8-10-17(16)13-18/h6-13H,3-5,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0074 kcal/mol

Physical Properties
Molecular Weight: 296.41 g/mol	logS: -5.85838	SlogP: 5.3433	Reactive groups: 0

Topological Properties
Globularity: 0.119776	Sterimol/B1: 3.02468	Sterimol/B2: 3.87577	Sterimol/B3: 4.73739
Sterimol/B4: 6.38727	Sterimol/L: 15.7536

Surface and Volume Properties
Accessible surface: 542.799	Positive charged surface: 336.474	Negative charged surface: 197.005	Volume: 311.875
Hydrophobic surface: 459.043	Hydrophilic surface: 83.756

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.