MMsINC Database Search


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MMsINC code: MMs01782965

Type: Neutral
Formula: C₂₅H₂₈O₅

SMILES:

O1c2c(ccc(OCc3cc(ccc3C)C)c2C)C(C)=C(CCC(OCC)=O)C1=O

InChI:

InChI=1/C25H28O5/c1-6-28-23(26)12-10-21-17(4)20-9-11-22(18(5)24(20)30-25(21)27)29-14-19-13-15(2)7-8-16(19)3/h7-9,11,13H,6,10,12,14H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.026 kcal/mol

Physical Properties
Molecular Weight: 408.494 g/mol	logS: -6.5368	SlogP: 5.49306	Reactive groups: 1

Topological Properties
Globularity: 0.0279904	Sterimol/B1: 2.16985	Sterimol/B2: 4.6108	Sterimol/B3: 5.06658
Sterimol/B4: 5.39961	Sterimol/L: 22.9333

Surface and Volume Properties
Accessible surface: 742.612	Positive charged surface: 460.202	Negative charged surface: 282.41	Volume: 408.5
Hydrophobic surface: 629.938	Hydrophilic surface: 112.674

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.