MMsINC Database Search


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MMsINC code: MMs00283185

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O1C(=Nc2c(cc(OC(=O)C)cc2)C1=O)c1cc(OCCC)ccc1

InChI:

InChI=1/C19H17NO5/c1-3-9-23-14-6-4-5-13(10-14)18-20-17-8-7-15(24-12(2)21)11-16(17)19(22)25-18/h4-8,10-11H,3,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8418 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -5.44804	SlogP: 3.6494	Reactive groups: 0

Topological Properties
Globularity: 0.010602	Sterimol/B1: 2.69204	Sterimol/B2: 3.18072	Sterimol/B3: 3.28341
Sterimol/B4: 5.92583	Sterimol/L: 20.8935

Surface and Volume Properties
Accessible surface: 609.841	Positive charged surface: 368.439	Negative charged surface: 241.403	Volume: 316.25
Hydrophobic surface: 471.761	Hydrophilic surface: 138.08

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.