MMsINC Database Search


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

MMsINC code: MMs02706136

Type: Neutral
Formula: C₁₆H₁₄O₆

SMILES:

o1c(ccc1C(=O)C)-c1cc(cc(c1)C(OC)=O)C(OC)=O

InChI:

InChI=1/C16H14O6/c1-9(17)13-4-5-14(22-13)10-6-11(15(18)20-2)8-12(7-10)16(19)21-3/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9809 kcal/mol

Physical Properties
Molecular Weight: 302.282 g/mol	logS: -4.60736	SlogP: 2.7224	Reactive groups: 0

Topological Properties
Globularity: 0.00957649	Sterimol/B1: 2.37704	Sterimol/B2: 2.51207	Sterimol/B3: 5.22791
Sterimol/B4: 6.24466	Sterimol/L: 15.8052

Surface and Volume Properties
Accessible surface: 558.805	Positive charged surface: 367.39	Negative charged surface: 191.415	Volume: 274.375
Hydrophobic surface: 433.913	Hydrophilic surface: 124.892

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.