MMsINC Database Search


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MMsINC code: MMs00049841

Type: Neutral
Formula: C₂₀H₂₄O₂

SMILES:

Oc1ccc(cc1C)C1(CCCCC1)c1cc(C)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.093 kcal/mol

Physical Properties
Molecular Weight: 296.41 g/mol	logS: -5.57236	SlogP: 4.96484	Reactive groups: 0

Topological Properties
Globularity: 0.271819	Sterimol/B1: 2.85503	Sterimol/B2: 3.17836	Sterimol/B3: 5.98881
Sterimol/B4: 7.50545	Sterimol/L: 12.8874

Surface and Volume Properties
Accessible surface: 534.573	Positive charged surface: 366.697	Negative charged surface: 167.875	Volume: 308.5
Hydrophobic surface: 446.179	Hydrophilic surface: 88.394

Pharmacophoric Properties
Hydrogen bond donors: 2	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.