MMsINC Database Search


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MMsINC code: MMs01289816

Type: Neutral
Formula: C₂₀H₂₄O₂

SMILES:

Oc1ccc(cc1)C1(CC(C)C(CC1)C)c1ccc(O)cc1

InChI:

InChI=1/C20H24O2/c1-14-11-12-20(13-15(14)2,16-3-7-18(21)8-4-16)17-5-9-19(22)10-6-17/h3-10,14-15,21-22H,11-13H2,1-2H3/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.109 kcal/mol

Physical Properties
Molecular Weight: 296.41 g/mol	logS: -6.28186	SlogP: 4.84	Reactive groups: 0

Topological Properties
Globularity: 0.320822	Sterimol/B1: 2.05389	Sterimol/B2: 3.30686	Sterimol/B3: 5.1505
Sterimol/B4: 9.7269	Sterimol/L: 12.8732

Surface and Volume Properties
Accessible surface: 524.577	Positive charged surface: 342.099	Negative charged surface: 182.478	Volume: 307.125
Hydrophobic surface: 383.821	Hydrophilic surface: 140.756

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.