MMsINC Database Search


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

MMsINC code: MMs02602732

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1c2c(C(=O)C(OC(C(O)=O)C)=C1c1ccc(OC)cc1)c(cc(c2)C)C

InChI:

InChI=1/C21H20O6/c1-11-9-12(2)17-16(10-11)27-19(14-5-7-15(25-4)8-6-14)20(18(17)22)26-13(3)21(23)24/h5-10,13H,1-4H3,(H,23,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.459 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -5.95617	SlogP: 3.74564	Reactive groups: 1

Topological Properties
Globularity: 0.0604506	Sterimol/B1: 2.47239	Sterimol/B2: 3.2185	Sterimol/B3: 3.67654
Sterimol/B4: 8.34382	Sterimol/L: 16.7343

Surface and Volume Properties
Accessible surface: 604.466	Positive charged surface: 394.095	Negative charged surface: 210.372	Volume: 343.5
Hydrophobic surface: 482.675	Hydrophilic surface: 121.791

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

MMs02602733
OTAVA-ZINC05556503