MMsINC Database Search


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

MMsINC code: MMs02499232

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

Oc1c2c(cc(c1)C)C(c1c(C2=O)c(O)ccc1)C(=O)CCC(OCC)=O

InChI:

InChI=1/C21H20O6/c1-3-27-17(25)8-7-15(23)18-12-5-4-6-14(22)19(12)21(26)20-13(18)9-11(2)10-16(20)24/h4-6,9-10,18,22,24H,3,7-8H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7136 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -4.07027	SlogP: 2.99492	Reactive groups: 1

Topological Properties
Globularity: 0.0838764	Sterimol/B1: 2.83284	Sterimol/B2: 4.51128	Sterimol/B3: 5.66054
Sterimol/B4: 7.70056	Sterimol/L: 16.9458

Surface and Volume Properties
Accessible surface: 624.633	Positive charged surface: 398.841	Negative charged surface: 225.792	Volume: 340.5
Hydrophobic surface: 435.429	Hydrophilic surface: 189.204

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.