MMsINC Database Search


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MMsINC code: MMs00581277

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

O1CCOc2c1cc(cc2)C(=O)N\N=C(\C)/c1cc(O)ccc1O

InChI:

InChI=1/C17H16N2O5/c1-10(13-9-12(20)3-4-14(13)21)18-19-17(22)11-2-5-15-16(8-11)24-7-6-23-15/h2-5,8-9,20-21H,6-7H2,1H3,(H,19,22)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.537 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -3.37001	SlogP: 2.023	Reactive groups: 0

Topological Properties
Globularity: 0.0080526	Sterimol/B1: 2.21725	Sterimol/B2: 2.85197	Sterimol/B3: 3.02462
Sterimol/B4: 6.39534	Sterimol/L: 18.6815

Surface and Volume Properties
Accessible surface: 563.265	Positive charged surface: 365.862	Negative charged surface: 197.403	Volume: 296.375
Hydrophobic surface: 405.631	Hydrophilic surface: 157.634

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: no related molecules available.