MMsINC Database Search


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MMsINC code: MMs01279884

Type: Neutral
Formula: C₁₇H₁₆N₂O₆

SMILES:

O1c2c(ccc(NC(OCC)=O)c2)C(=CC1=O)CN1C(=O)CCC1=O

InChI:

InChI=1/C17H16N2O6/c1-2-24-17(23)18-11-3-4-12-10(7-16(22)25-13(12)8-11)9-19-14(20)5-6-15(19)21/h3-4,7-8H,2,5-6,9H2,1H3,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0725 kcal/mol

Physical Properties
Molecular Weight: 344.323 g/mol	logS: -3.75328	SlogP: 1.7064	Reactive groups: 0

Topological Properties
Globularity: 0.0458694	Sterimol/B1: 3.35206	Sterimol/B2: 3.78736	Sterimol/B3: 4.09562
Sterimol/B4: 6.72057	Sterimol/L: 18.001

Surface and Volume Properties
Accessible surface: 577.505	Positive charged surface: 362.797	Negative charged surface: 214.709	Volume: 300.625
Hydrophobic surface: 350.871	Hydrophilic surface: 226.634

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.