MMsINC Database Search


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

MMsINC code: MMs01783773

Type: Neutral
Formula: C₂₁H₂₀O₇

SMILES:

O1c2c(ccc(OCC(OCC)=O)c2)C(=O)C(Oc2ccc(OC)cc2)=C1C

InChI:

InChI=1/C21H20O7/c1-4-25-19(22)12-26-16-9-10-17-18(11-16)27-13(2)21(20(17)23)28-15-7-5-14(24-3)6-8-15/h5-11H,4,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.61 kcal/mol

Physical Properties
Molecular Weight: 384.384 g/mol	logS: -5.44283	SlogP: 3.5227	Reactive groups: 1

Topological Properties
Globularity: 0.0454161	Sterimol/B1: 3.79942	Sterimol/B2: 4.07671	Sterimol/B3: 4.22752
Sterimol/B4: 6.33317	Sterimol/L: 21.1864

Surface and Volume Properties
Accessible surface: 676.774	Positive charged surface: 438.871	Negative charged surface: 237.903	Volume: 354
Hydrophobic surface: 556.614	Hydrophilic surface: 120.16

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.