MMsINC Database Search


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MMsINC code: MMs01429959

Type: Neutral
Formula: C₁₉H₁₇NO₉

SMILES:

Oc1cc(O)ccc1C(OCC(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O)=O

InChI:

InChI=1/C19H17NO9/c1-27-17(24)10-3-5-12(18(25)28-2)14(7-10)20-16(23)9-29-19(26)13-6-4-11(21)8-15(13)22/h3-8,21-22H,9H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.68 kcal/mol

Physical Properties
Molecular Weight: 403.343 g/mol	logS: -3.8026	SlogP: 1.4665	Reactive groups: 0

Topological Properties
Globularity: 0.0242597	Sterimol/B1: 1.969	Sterimol/B2: 3.07122	Sterimol/B3: 3.29061
Sterimol/B4: 11.8584	Sterimol/L: 17.5339

Surface and Volume Properties
Accessible surface: 675.147	Positive charged surface: 463.018	Negative charged surface: 212.13	Volume: 347
Hydrophobic surface: 440.481	Hydrophilic surface: 234.666

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

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Ions/Tautomers related molecules: no related molecules available.