MMsINC Database Search


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MMsINC code: MMs00694831

Type: Neutral
Formula: C₂₃H₂₆O₇

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)\C=C\c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C23H26O7/c1-25-18-11-15(12-19(26-2)22(18)29-5)7-9-17(24)10-8-16-13-20(27-3)23(30-6)21(14-16)28-4/h7-14H,1-6H3/b9-7+,10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.86 kcal/mol

Physical Properties
Molecular Weight: 414.454 g/mol	logS: -4.77161	SlogP: 4.0339	Reactive groups: 1

Topological Properties
Globularity: 0.0118273	Sterimol/B1: 1.969	Sterimol/B2: 2.48764	Sterimol/B3: 3.30447
Sterimol/B4: 8.77392	Sterimol/L: 20.653

Surface and Volume Properties
Accessible surface: 765.658	Positive charged surface: 602.955	Negative charged surface: 162.703	Volume: 404.25
Hydrophobic surface: 688.397	Hydrophilic surface: 77.261

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.