MMsINC Database Search


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

MMsINC code: MMs01545933

Type: Neutral
Formula: C₂₁H₂₀O₇

SMILES:

o1c2c(cc(OC)cc2)c(C)c1C(OCC(=O)c1cc(OC)c(OC)cc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.329 kcal/mol

Physical Properties
Molecular Weight: 384.384 g/mol	logS: -5.77572	SlogP: 3.80672	Reactive groups: 0

Topological Properties
Globularity: 0.00500791	Sterimol/B1: 1.969	Sterimol/B2: 2.39098	Sterimol/B3: 2.51153
Sterimol/B4: 8.70016	Sterimol/L: 22.4664

Surface and Volume Properties
Accessible surface: 677.457	Positive charged surface: 478.405	Negative charged surface: 193.124	Volume: 353.375
Hydrophobic surface: 566.23	Hydrophilic surface: 111.227

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.