MMsINC Database Search


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MMsINC code: MMs00654530

Type: Neutral
Formula: C₁₇H₁₈N₂O₆

SMILES:

o1nc(cc1C)C(=O)Nc1cc(cc(c1)C(OCC)=O)C(OCC)=O

InChI:

InChI=1/C17H18N2O6/c1-4-23-16(21)11-7-12(17(22)24-5-2)9-13(8-11)18-15(20)14-6-10(3)25-19-14/h6-9H,4-5H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2832 kcal/mol

Physical Properties
Molecular Weight: 346.339 g/mol	logS: -3.88541	SlogP: 2.58872	Reactive groups: 0

Topological Properties
Globularity: 0.0148266	Sterimol/B1: 2.54156	Sterimol/B2: 2.60336	Sterimol/B3: 2.72963
Sterimol/B4: 9.63019	Sterimol/L: 18.5757

Surface and Volume Properties
Accessible surface: 648.473	Positive charged surface: 400.813	Negative charged surface: 247.659	Volume: 315
Hydrophobic surface: 446.141	Hydrophilic surface: 202.332

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.