MMsINC Database Search


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MMsINC code: MMs00502380

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

O1CCOc2c1cc(cc2)C(=O)N\N=C\c1ccc(cc1O)C

InChI:

InChI=1/C17H16N2O4/c1-11-2-3-13(14(20)8-11)10-18-19-17(21)12-4-5-15-16(9-12)23-7-6-22-15/h2-5,8-10,20H,6-7H2,1H3,(H,19,21)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.658 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -3.89972	SlogP: 2.23572	Reactive groups: 0

Topological Properties
Globularity: 0.00633104	Sterimol/B1: 2.90137	Sterimol/B2: 2.95642	Sterimol/B3: 3.0749
Sterimol/B4: 4.86401	Sterimol/L: 19.6999

Surface and Volume Properties
Accessible surface: 571.651	Positive charged surface: 377.875	Negative charged surface: 193.776	Volume: 290.375
Hydrophobic surface: 444.476	Hydrophilic surface: 127.175

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.