MMsINC Database Search


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MMsINC code: MMs00733369

Type: Neutral
Formula: C₂₂H₃₀O₂

SMILES:

O(CCCCOc1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C22H30O2/c1-15-11-17(3)21(18(4)12-15)23-9-7-8-10-24-22-19(5)13-16(2)14-20(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)=79.0539 kcal/mol

Physical Properties
Molecular Weight: 326.48 g/mol	logS: -5.27324	SlogP: 5.77512	Reactive groups: 0

Topological Properties
Globularity: 0.0213586	Sterimol/B1: 2.48217	Sterimol/B2: 3.48494	Sterimol/B3: 4.74839
Sterimol/B4: 4.75302	Sterimol/L: 20.8681

Surface and Volume Properties
Accessible surface: 667.816	Positive charged surface: 439.71	Negative charged surface: 228.107	Volume: 362.75
Hydrophobic surface: 660.911	Hydrophilic surface: 6.9050000000001

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.