MMsINC Database Search


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

MMsINC code: MMs03147310

Type: Neutral
Formula: C₂₁H₁₈O₇

SMILES:

Oc1c2c(cc(CC(O)=O)c1C(=O)\C=C(/O)\CC)Cc1c(C2=O)c(O)ccc1

InChI:

InChI=1/C21H18O7/c1-2-13(22)9-15(24)18-12(8-16(25)26)7-11-6-10-4-3-5-14(23)17(10)20(27)19(11)21(18)28/h3-5,7,9,22-23,28H,2,6,8H2,1H3,(H,25,26)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.577 kcal/mol

Physical Properties
Molecular Weight: 382.368 g/mol	logS: -3.92948	SlogP: 2.89464	Reactive groups: 1

Topological Properties
Globularity: 0.0663039	Sterimol/B1: 2.05589	Sterimol/B2: 2.65747	Sterimol/B3: 4.47206
Sterimol/B4: 9.17995	Sterimol/L: 16.5182

Surface and Volume Properties
Accessible surface: 617.584	Positive charged surface: 382.722	Negative charged surface: 234.862	Volume: 341.375
Hydrophobic surface: 356.637	Hydrophilic surface: 260.947

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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