MMsINC Database Search


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MMsINC code: MMs02191935

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=N\NC(=O)c1ccc(O)cc1

InChI:

InChI=1/C17H18N2O5/c1-22-14-8-11(9-15(23-2)16(14)24-3)10-18-19-17(21)12-4-6-13(20)7-5-12/h4-10,20H,1-3H3,(H,19,21)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.074 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -3.32734	SlogP: 2.1819	Reactive groups: 0

Topological Properties
Globularity: 0.0121012	Sterimol/B1: 2.14901	Sterimol/B2: 2.46261	Sterimol/B3: 3.1662
Sterimol/B4: 9.4136	Sterimol/L: 19.0279

Surface and Volume Properties
Accessible surface: 610.478	Positive charged surface: 447.64	Negative charged surface: 162.837	Volume: 308.125
Hydrophobic surface: 463.736	Hydrophilic surface: 146.742

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.