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MMsINC code: MMs00795308

Type: Neutral
Formula: C₁₇H₁₇NO₆

SMILES:

O(C)c1cc(C(O)=O)c(NC(=O)c2cc(OC)ccc2)cc1OC

InChI:

InChI=1/C17H17NO6/c1-22-11-6-4-5-10(7-11)16(19)18-13-9-15(24-3)14(23-2)8-12(13)17(20)21/h4-9H,1-3H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.784 kcal/mol

Physical Properties
Molecular Weight: 331.324 g/mol	logS: -3.47541	SlogP: 2.6629	Reactive groups: 0

Topological Properties
Globularity: 0.0215086	Sterimol/B1: 2.30771	Sterimol/B2: 3.5528	Sterimol/B3: 5.31726
Sterimol/B4: 6.68055	Sterimol/L: 17.9169

Surface and Volume Properties
Accessible surface: 569.02	Positive charged surface: 418.856	Negative charged surface: 150.164	Volume: 301.625
Hydrophobic surface: 430.232	Hydrophilic surface: 138.788

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00795309
CHEMBRIDGE-ZINC04833036