MMsINC Database Search


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MMsINC code: MMs01483388

Type: Neutral
Formula: C₁₉H₁₇NO₈

SMILES:

Oc1cc(ccc1)C(OCC(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O)=O

InChI:

InChI=1/C19H17NO8/c1-26-17(23)12-6-7-14(19(25)27-2)15(9-12)20-16(22)10-28-18(24)11-4-3-5-13(21)8-11/h3-9,21H,10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.806 kcal/mol

Physical Properties
Molecular Weight: 387.344 g/mol	logS: -4.16455	SlogP: 1.7609	Reactive groups: 0

Topological Properties
Globularity: 0.0251153	Sterimol/B1: 1.97126	Sterimol/B2: 3.1742	Sterimol/B3: 3.26928
Sterimol/B4: 11.8641	Sterimol/L: 17.9688

Surface and Volume Properties
Accessible surface: 665.777	Positive charged surface: 448.208	Negative charged surface: 217.569	Volume: 342.875
Hydrophobic surface: 470.491	Hydrophilic surface: 195.286

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.