MMsINC Database Search


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

MMsINC code: MMs02349503

Type: Neutral
Formula: C₂₁H₂₂O₆

SMILES:

Oc1c2c(C(=O)C=CC2=O)c(O)cc1C(OC(=O)C=C(C)C)CC=C(C)C

InChI:

InChI=1/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,24,26H,8H2,1-4H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.552 kcal/mol

Physical Properties
Molecular Weight: 370.401 g/mol	logS: -4.81662	SlogP: 4.0353	Reactive groups: 1

Topological Properties
Globularity: 0.0939504	Sterimol/B1: 2.4787	Sterimol/B2: 3.42659	Sterimol/B3: 4.34178
Sterimol/B4: 9.62824	Sterimol/L: 16.6579

Surface and Volume Properties
Accessible surface: 628.41	Positive charged surface: 382.528	Negative charged surface: 245.881	Volume: 351.625
Hydrophobic surface: 456.926	Hydrophilic surface: 171.484

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.