MMsINC Database Search


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MMsINC code: MMs01245116

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)=208.752 kcal/mol

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

Topological Properties
Globularity: 0.05324	Sterimol/B1: 2.41162	Sterimol/B2: 3.61418	Sterimol/B3: 4.42435
Sterimol/B4: 9.0724	Sterimol/L: 18.5272

Surface and Volume Properties
Accessible surface: 677.072	Positive charged surface: 528.867	Negative charged surface: 148.206	Volume: 382.5
Hydrophobic surface: 532.686	Hydrophilic surface: 144.386

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

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Ions/Tautomers related molecules: no related molecules available.