MMsINC Database Search


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MMsINC code: MMs01248101

Type: Ionized
Formula: C₁₉H₁₃O₈-

SMILES:

O1C=C(C(=O)c2c1cc(OCC(=O)[O-])cc2O)c1cc2OCCOc2cc1

InChI:

InChI=1/C19H14O8/c20-13-6-11(26-9-17(21)22)7-16-18(13)19(23)12(8-27-16)10-1-2-14-15(5-10)25-4-3-24-14/h1-2,5-8,20H,3-4,9H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7766 kcal/mol

Physical Properties
Molecular Weight: 369.305 g/mol	logS: -4.4536	SlogP: 0.9083	Reactive groups: 1

Topological Properties
Globularity: 0.0198238	Sterimol/B1: 2.14781	Sterimol/B2: 3.14059	Sterimol/B3: 3.81704
Sterimol/B4: 5.04546	Sterimol/L: 19.9705

Surface and Volume Properties
Accessible surface: 584.334	Positive charged surface: 335.564	Negative charged surface: 248.77	Volume: 311.375
Hydrophobic surface: 399.771	Hydrophilic surface: 184.563

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 2	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:

Parent related molecule:

MMs01248100
ENAMINE-ZINC02132808