MMsINC Database Search


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MMsINC code: MMs00685064

Type: Neutral
Formula: C₂₀H₂₄O₂

SMILES:

O(C)c1ccccc1C1(CCCC1)c1ccc(OCC)cc1

InChI:

InChI=1/C20H24O2/c1-3-22-17-12-10-16(11-13-17)20(14-6-7-15-20)18-8-4-5-9-19(18)21-2/h4-5,8-13H,3,6-7,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.467 kcal/mol

Physical Properties
Molecular Weight: 296.41 g/mol	logS: -5.57462	SlogP: 4.954	Reactive groups: 0

Topological Properties
Globularity: 0.179008	Sterimol/B1: 4.02549	Sterimol/B2: 5.05638	Sterimol/B3: 5.09695
Sterimol/B4: 5.36211	Sterimol/L: 13.9163

Surface and Volume Properties
Accessible surface: 549.359	Positive charged surface: 390.129	Negative charged surface: 159.23	Volume: 310.875
Hydrophobic surface: 517.717	Hydrophilic surface: 31.642

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.