MMsINC Database Search


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MMsINC code: MMs01789792

Type: Neutral
Formula: C₂₅H₃₀O₄

SMILES:

O1c2c(ccc(OCc3cc(OC)ccc3)c2C)C(C)=C(CCCCCC)C1=O

InChI:

InChI=1/C25H30O4/c1-5-6-7-8-12-22-17(2)21-13-14-23(18(3)24(21)29-25(22)26)28-16-19-10-9-11-20(15-19)27-4/h9-11,13-15H,5-8,12,16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.235 kcal/mol

Physical Properties
Molecular Weight: 394.511 g/mol	logS: -7.72358	SlogP: 6.51192	Reactive groups: 0

Topological Properties
Globularity: 0.0407876	Sterimol/B1: 2.93947	Sterimol/B2: 4.27937	Sterimol/B3: 4.5757
Sterimol/B4: 5.47812	Sterimol/L: 24.3292

Surface and Volume Properties
Accessible surface: 740.466	Positive charged surface: 512.452	Negative charged surface: 228.014	Volume: 404.625
Hydrophobic surface: 654.155	Hydrophilic surface: 86.311

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.