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MMsINC code: MMs01938440

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O1C(Cc2c(ccc(c2)C)C1=O)(C(=O)Nc1ccc(cc1)C(O)=O)C

InChI:

InChI=1/C19H17NO5/c1-11-3-8-15-13(9-11)10-19(2,25-17(15)23)18(24)20-14-6-4-12(5-7-14)16(21)22/h3-9H,10H2,1-2H3,(H,20,24)(H,21,22)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9157 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -4.71744	SlogP: 2.80349	Reactive groups: 0

Topological Properties
Globularity: 0.0341364	Sterimol/B1: 2.51127	Sterimol/B2: 3.26523	Sterimol/B3: 3.75418
Sterimol/B4: 6.52654	Sterimol/L: 18.4922

Surface and Volume Properties
Accessible surface: 579.781	Positive charged surface: 324.238	Negative charged surface: 255.543	Volume: 310.75
Hydrophobic surface: 384.943	Hydrophilic surface: 194.838

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01938441
IBS-ZINC05321886