MMsINC Database Search


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MMsINC code: MMs02807372

Type: Neutral
Formula: C₂₅H₂₆O₅

SMILES:

O1C=C(C(=O)c2cc(CC)c(OCC=C(C)C)cc12)c1cc2OCCCOc2cc1

InChI:

InChI=1/C25H26O5/c1-4-17-12-19-23(14-22(17)29-11-8-16(2)3)30-15-20(25(19)26)18-6-7-21-24(13-18)28-10-5-9-27-21/h6-8,12-15H,4-5,9-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.411 kcal/mol

Physical Properties
Molecular Weight: 406.478 g/mol	logS: -6.59375	SlogP: 5.37147	Reactive groups: 1

Topological Properties
Globularity: 0.039401	Sterimol/B1: 2.06889	Sterimol/B2: 2.40724	Sterimol/B3: 5.44041
Sterimol/B4: 8.23115	Sterimol/L: 21.2707

Surface and Volume Properties
Accessible surface: 716.756	Positive charged surface: 476.161	Negative charged surface: 240.595	Volume: 399.5
Hydrophobic surface: 623.052	Hydrophilic surface: 93.704

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: 1

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Ions/Tautomers related molecules: no related molecules available.