MMsINC Database Search


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

MMsINC code: MMs00868110

Type: Neutral
Formula: C₂₁H₁₈O₆

SMILES:

O1C=C(Oc2cc(cc(c2)C)C)C(=O)c2c1cc(OC(OCC=C)=O)cc2

InChI:

InChI=1/C21H18O6/c1-4-7-24-21(23)27-15-5-6-17-18(11-15)25-12-19(20(17)22)26-16-9-13(2)8-14(3)10-16/h4-6,8-12H,1,7H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.832 kcal/mol

Physical Properties
Molecular Weight: 366.369 g/mol	logS: -6.16758	SlogP: 4.50034	Reactive groups: 1

Topological Properties
Globularity: 0.0666838	Sterimol/B1: 2.3259	Sterimol/B2: 2.89338	Sterimol/B3: 6.90311
Sterimol/B4: 7.24431	Sterimol/L: 20.1543

Surface and Volume Properties
Accessible surface: 655.511	Positive charged surface: 368.669	Negative charged surface: 286.842	Volume: 341.375
Hydrophobic surface: 498.478	Hydrophilic surface: 157.033

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.