MMsINC Database Search


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MMsINC code: MMs00752330

Type: Neutral
Formula: C₂₂H₃₀O₂

SMILES:

O(CCCCOc1cc(cc(C)c1C)C)c1cc(cc(C)c1C)C

InChI:

InChI=1/C22H30O2/c1-15-11-17(3)19(5)21(13-15)23-9-7-8-10-24-22-14-16(2)12-18(4)20(22)6/h11-14H,7-10H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2159 kcal/mol

Physical Properties
Molecular Weight: 326.48 g/mol	logS: -5.90014	SlogP: 5.77512	Reactive groups: 0

Topological Properties
Globularity: 0.00999748	Sterimol/B1: 1.97443	Sterimol/B2: 2.51246	Sterimol/B3: 2.51862
Sterimol/B4: 8.3249	Sterimol/L: 20.2473

Surface and Volume Properties
Accessible surface: 686.173	Positive charged surface: 468.913	Negative charged surface: 217.26	Volume: 364.125
Hydrophobic surface: 684.824	Hydrophilic surface: 1.349

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.