MMsINC Database Search


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

MMsINC code: MMs03383254

Type: Neutral
Formula: C₂₁H₂₄O₇

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(OCCOc1ccc(OC)cc1)=O

InChI:

InChI=1/C21H24O7/c1-23-16-6-8-17(9-7-16)27-11-12-28-20(22)10-5-15-13-18(24-2)21(26-4)19(14-15)25-3/h5-10,13-14H,11-12H2,1-4H3/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.101 kcal/mol

Physical Properties
Molecular Weight: 388.416 g/mol	logS: -4.31867	SlogP: 3.3564	Reactive groups: 0

Topological Properties
Globularity: 0.0253911	Sterimol/B1: 2.80995	Sterimol/B2: 4.31153	Sterimol/B3: 4.4469
Sterimol/B4: 6.52022	Sterimol/L: 21.728

Surface and Volume Properties
Accessible surface: 722.359	Positive charged surface: 547.938	Negative charged surface: 174.421	Volume: 372
Hydrophobic surface: 645.488	Hydrophilic surface: 76.871

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.