MMsINC Database Search


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

MMsINC code: MMs02499135

Type: Neutral
Formula: C₁₉H₁₆O₇

SMILES:

O1c2c(cc3OCOc3c2)C(C(C(O)=O)=C1CO)c1ccc(OC)cc1

InChI:

InChI=1/C19H16O7/c1-23-11-4-2-10(3-5-11)17-12-6-14-15(25-9-24-14)7-13(12)26-16(8-20)18(17)19(21)22/h2-7,17,20H,8-9H2,1H3,(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3281 kcal/mol

Physical Properties
Molecular Weight: 356.33 g/mol	logS: -3.96154	SlogP: 2.2792	Reactive groups: 0

Topological Properties
Globularity: 0.226087	Sterimol/B1: 2.1377	Sterimol/B2: 3.27023	Sterimol/B3: 5.80862
Sterimol/B4: 9.02983	Sterimol/L: 14.032

Surface and Volume Properties
Accessible surface: 579.184	Positive charged surface: 388.297	Negative charged surface: 190.886	Volume: 311.75
Hydrophobic surface: 374.535	Hydrophilic surface: 204.649

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02499136
NCID-ZINC05809274