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MMsINC code: MMs01085562

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O(C(=O)C)c1cc2c(n(C)c(-c3ccc(OC)cc3)c2C(O)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0616 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -4.33727	SlogP: 3.8366	Reactive groups: 0

Topological Properties
Globularity: 0.0394126	Sterimol/B1: 2.519	Sterimol/B2: 4.00974	Sterimol/B3: 4.83738
Sterimol/B4: 5.41482	Sterimol/L: 18.9469

Surface and Volume Properties
Accessible surface: 589.232	Positive charged surface: 359.979	Negative charged surface: 223.601	Volume: 315.25
Hydrophobic surface: 450.715	Hydrophilic surface: 138.517

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01085563
CHEMSTAR-ZINC03466001