MMsINC Database Search


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MMsINC code: MMs00745199

Type: Neutral
Formula: C₂₃H₃₀O₄

SMILES:

O(C(C)C)c1ccccc1OCCCCOc1ccc(cc1OC)\C=C\C

InChI:

InChI=1/C23H30O4/c1-5-10-19-13-14-21(23(17-19)24-4)26-16-9-8-15-25-20-11-6-7-12-22(20)27-18(2)3/h5-7,10-14,17-18H,8-9,15-16H2,1-4H3/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.889 kcal/mol

Physical Properties
Molecular Weight: 370.489 g/mol	logS: -5.86579	SlogP: 5.7535	Reactive groups: 0

Topological Properties
Globularity: 0.0116278	Sterimol/B1: 2.56727	Sterimol/B2: 3.25628	Sterimol/B3: 3.32488
Sterimol/B4: 9.27784	Sterimol/L: 21.1481

Surface and Volume Properties
Accessible surface: 755.596	Positive charged surface: 529.82	Negative charged surface: 225.776	Volume: 391
Hydrophobic surface: 677.841	Hydrophilic surface: 77.755

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.