MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01353739

Type: Neutral
Formula: C₂₃H₂₄O₇

SMILES:

O(C)c1cc(cc(OC)c1O)\C=C\1/CC\C(=C\c2cc(OC)c(O)c(OC)c2)\C/1=O

InChI:

InChI=1/C23H24O7/c1-27-17-9-13(10-18(28-2)22(17)25)7-15-5-6-16(21(15)24)8-14-11-19(29-3)23(26)20(12-14)30-4/h7-12,25-26H,5-6H2,1-4H3/b15-7+,16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=244.273 kcal/mol

Physical Properties
Molecular Weight: 412.438 g/mol	logS: -3.87881	SlogP: 3.9621	Reactive groups: 1

Topological Properties
Globularity: 0.0101991	Sterimol/B1: 2.39495	Sterimol/B2: 2.57357	Sterimol/B3: 2.84421
Sterimol/B4: 8.32971	Sterimol/L: 19.9291

Surface and Volume Properties
Accessible surface: 668.518	Positive charged surface: 498.414	Negative charged surface: 170.104	Volume: 382.375
Hydrophobic surface: 500.121	Hydrophilic surface: 168.397

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.