MMsINC Database Search


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MMsINC code: MMs02561533

Type: Neutral
Formula: C₂₅H₂₈O₆

SMILES:

O1C=C(Oc2cc(cc(c2)C)C)C(=O)c2c1cc(OC(C(OCCC(C)C)=O)C)cc2

InChI:

InChI=1/C25H28O6/c1-15(2)8-9-28-25(27)18(5)30-19-6-7-21-22(13-19)29-14-23(24(21)26)31-20-11-16(3)10-17(4)12-20/h6-7,10-15,18H,8-9H2,1-5H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.541 kcal/mol

Physical Properties
Molecular Weight: 424.493 g/mol	logS: -7.59355	SlogP: 5.15554	Reactive groups: 1

Topological Properties
Globularity: 0.0486771	Sterimol/B1: 2.27967	Sterimol/B2: 4.34889	Sterimol/B3: 6.41668
Sterimol/B4: 7.38905	Sterimol/L: 22.4345

Surface and Volume Properties
Accessible surface: 770.59	Positive charged surface: 477.799	Negative charged surface: 292.791	Volume: 414.625
Hydrophobic surface: 625.209	Hydrophilic surface: 145.381

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.