MMsINC Database Search


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

MMsINC code: MMs02273690

Type: Neutral
Formula: C₂₁H₂₄O₅

SMILES:

O1c2c(cc(cc2OC)CC=C)C(O)CC1c1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H24O5/c1-5-6-13-9-15-16(22)12-18(26-21(15)20(10-13)25-4)14-7-8-17(23-2)19(11-14)24-3/h5,7-11,16,18,22H,1,6,12H2,2-4H3/t16-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.943 kcal/mol

Physical Properties
Molecular Weight: 356.418 g/mol	logS: -4.94754	SlogP: 4.18907	Reactive groups: 0

Topological Properties
Globularity: 0.0717401	Sterimol/B1: 3.00087	Sterimol/B2: 3.43268	Sterimol/B3: 4.76333
Sterimol/B4: 7.06884	Sterimol/L: 18.3344

Surface and Volume Properties
Accessible surface: 648.523	Positive charged surface: 498.74	Negative charged surface: 149.783	Volume: 349.375
Hydrophobic surface: 529.959	Hydrophilic surface: 118.564

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.