MMsINC Database Search


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MMsINC code: MMs02301221

Type: Neutral
Formula: C₂₀H₂₄O

SMILES:

Oc1c(cc(cc1C)/C(=C(/CC)\c1ccccc1)/CC)C

InChI:

InChI=1/C20H24O/c1-5-18(16-10-8-7-9-11-16)19(6-2)17-12-14(3)20(21)15(4)13-17/h7-13,21H,5-6H2,1-4H3/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5533 kcal/mol

Physical Properties
Molecular Weight: 280.411 g/mol	logS: -5.90929	SlogP: 5.73984	Reactive groups: 0

Topological Properties
Globularity: 0.187377	Sterimol/B1: 2.39008	Sterimol/B2: 4.28179	Sterimol/B3: 5.15429
Sterimol/B4: 6.85851	Sterimol/L: 14.9233

Surface and Volume Properties
Accessible surface: 547.497	Positive charged surface: 357.55	Negative charged surface: 189.947	Volume: 310.625
Hydrophobic surface: 470.885	Hydrophilic surface: 76.612

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

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Ions/Tautomers related molecules: no related molecules available.