MMsINC Database Search


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

MMsINC code: MMs00256605

Type: Neutral
Formula: C₂₃H₂₄O₇

SMILES:

O1C=C(Oc2cc(ccc2)C)C(=O)c2c1cc(OC(C(OCCOCC)=O)C)cc2

InChI:

InChI=1/C23H24O7/c1-4-26-10-11-27-23(25)16(3)29-18-8-9-19-20(13-18)28-14-21(22(19)24)30-17-7-5-6-15(2)12-17/h5-9,12-14,16H,4,10-11H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.581 kcal/mol

Physical Properties
Molecular Weight: 412.438 g/mol	logS: -6.03006	SlogP: 3.83752	Reactive groups: 1

Topological Properties
Globularity: 0.0534383	Sterimol/B1: 2.4093	Sterimol/B2: 2.42499	Sterimol/B3: 5.94435
Sterimol/B4: 8.94286	Sterimol/L: 19.6502

Surface and Volume Properties
Accessible surface: 733.578	Positive charged surface: 469.792	Negative charged surface: 263.787	Volume: 390
Hydrophobic surface: 603.428	Hydrophilic surface: 130.15

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.