MMsINC Database Search


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

MMsINC code: MMs02499136

Type: Ionized
Formula: C₁₉H₁₅O₇-

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)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6234 kcal/mol

Physical Properties
Molecular Weight: 355.322 g/mol	logS: -4.22199	SlogP: 0.9445	Reactive groups: 0

Topological Properties
Globularity: 0.179517	Sterimol/B1: 2.19398	Sterimol/B2: 5.30521	Sterimol/B3: 5.61747
Sterimol/B4: 7.28815	Sterimol/L: 13.8114

Surface and Volume Properties
Accessible surface: 572.107	Positive charged surface: 367.752	Negative charged surface: 204.354	Volume: 311.25
Hydrophobic surface: 380.375	Hydrophilic surface: 191.732

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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:

Parent related molecule:

MMs02499135
NCID-ZINC05809274