MMsINC Database Search


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MMsINC code: MMs00534935

Type: Neutral
Formula: C₂₈H₂₆O₃

SMILES:

O(c1cc(C)c(cc1)C)c1ccc(Oc2ccc(Oc3cc(C)c(cc3)C)cc2)cc1

InChI:

InChI=1/C28H26O3/c1-19-5-7-27(17-21(19)3)30-25-13-9-23(10-14-25)29-24-11-15-26(16-12-24)31-28-8-6-20(2)22(4)18-28/h5-18H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.205 kcal/mol

Physical Properties
Molecular Weight: 410.513 g/mol	logS: -8.62869	SlogP: 8.29718	Reactive groups: 0

Topological Properties
Globularity: 0.0334384	Sterimol/B1: 2.22415	Sterimol/B2: 3.31925	Sterimol/B3: 4.37351
Sterimol/B4: 8.627	Sterimol/L: 21.5419

Surface and Volume Properties
Accessible surface: 738.625	Positive charged surface: 437.961	Negative charged surface: 300.664	Volume: 418.5
Hydrophobic surface: 738.625	Hydrophilic surface: 0

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