MMsINC Database Search


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

MMsINC code: MMs01880328

Type: Neutral
Formula: C₁₇H₁₄O₆

SMILES:

O1c2c(cccc2C)C(=O)c2c1cc(OCC(OC)=O)cc2O

InChI:

InChI=1/C17H14O6/c1-9-4-3-5-11-16(20)15-12(18)6-10(22-8-14(19)21-2)7-13(15)23-17(9)11/h3-7,18H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3167 kcal/mol

Physical Properties
Molecular Weight: 314.293 g/mol	logS: -4.26371	SlogP: 2.58912	Reactive groups: 1

Topological Properties
Globularity: 0.0101368	Sterimol/B1: 1.97798	Sterimol/B2: 2.40695	Sterimol/B3: 2.57446
Sterimol/B4: 7.95854	Sterimol/L: 18.1222

Surface and Volume Properties
Accessible surface: 547.105	Positive charged surface: 359.01	Negative charged surface: 188.095	Volume: 279.25
Hydrophobic surface: 417.312	Hydrophilic surface: 129.793

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.