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MMsINC code: MMs02160853

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O(CCOC)c1ccc(\N=C\c2ccccc2O)cc1C(O)=O

InChI:

InChI=1/C17H17NO5/c1-22-8-9-23-16-7-6-13(10-14(16)17(20)21)18-11-12-4-2-3-5-15(12)19/h2-7,10-11,19H,8-9H2,1H3,(H,20,21)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5832 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.11009	SlogP: 2.8662	Reactive groups: 0

Topological Properties
Globularity: 0.0216552	Sterimol/B1: 2.33498	Sterimol/B2: 3.41612	Sterimol/B3: 3.59332
Sterimol/B4: 5.94974	Sterimol/L: 19.0544

Surface and Volume Properties
Accessible surface: 586.381	Positive charged surface: 411.221	Negative charged surface: 175.16	Volume: 295.625
Hydrophobic surface: 438.625	Hydrophilic surface: 147.756

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

MMs02160854
MAYBRIDGE-ZINC03126691