MMsINC Database Search


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

MMsINC code: MMs03266229

Type: Neutral
Formula: C₁₇H₁₄O₇

SMILES:

O1c2c(C3C1=CC(=O)C(C(=O)C)C3=O)c(O)c(C)c(O)c2C(=O)C

InChI:

InChI=1/C17H14O7/c1-5-14(21)11(7(3)19)17-13(15(5)22)12-9(24-17)4-8(20)10(6(2)18)16(12)23/h4,10,12,21-22H,1-3H3/t10-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0636 kcal/mol

Physical Properties
Molecular Weight: 330.292 g/mol	logS: -3.04084	SlogP: 1.32572	Reactive groups: 1

Topological Properties
Globularity: 0.0555984	Sterimol/B1: 2.13803	Sterimol/B2: 2.93584	Sterimol/B3: 3.62558
Sterimol/B4: 8.23132	Sterimol/L: 13.9416

Surface and Volume Properties
Accessible surface: 520.44	Positive charged surface: 287.431	Negative charged surface: 233.009	Volume: 282.625
Hydrophobic surface: 331.144	Hydrophilic surface: 189.296

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03266232 PUBCHEM-ZINC05424910	MMs03266233 PUBCHEM-ZINC05424910	MMs03266230 PUBCHEM-ZINC05424910
MMs03266231 PUBCHEM-ZINC05424910