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MMsINC code: MMs01413531

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O(CC(=O)Nc1ccccc1C(OC)=O)C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C19H17NO5/c1-24-19(23)15-9-5-6-10-16(15)20-17(21)13-25-18(22)12-11-14-7-3-2-4-8-14/h2-12H,13H2,1H3,(H,20,21)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.168 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -4.65059	SlogP: 2.6683	Reactive groups: 0

Topological Properties
Globularity: 0.0178644	Sterimol/B1: 1.97716	Sterimol/B2: 2.16626	Sterimol/B3: 4.14841
Sterimol/B4: 8.55938	Sterimol/L: 19.766

Surface and Volume Properties
Accessible surface: 632.018	Positive charged surface: 375.499	Negative charged surface: 256.519	Volume: 318.625
Hydrophobic surface: 520.038	Hydrophilic surface: 111.98

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.