MMsINC Database Search


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MMsINC code: MMs00263675

Type: Neutral
Formula: C₁₄H₁₆N₂O₆

SMILES:

O(C)c1cc2c(NC(=O)C(C(=O)NCCO)=C2O)cc1OC

InChI:

InChI=1/C14H16N2O6/c1-21-9-5-7-8(6-10(9)22-2)16-14(20)11(12(7)18)13(19)15-3-4-17/h5-6,17H,3-4H2,1-2H3,(H,15,19)(H2,16,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2215 kcal/mol

Physical Properties
Molecular Weight: 308.29 g/mol	logS: -1.96965	SlogP: 0.0335	Reactive groups: 0

Topological Properties
Globularity: 0.0548333	Sterimol/B1: 2.23805	Sterimol/B2: 3.853	Sterimol/B3: 4.00804
Sterimol/B4: 8.22532	Sterimol/L: 16.1656

Surface and Volume Properties
Accessible surface: 543.788	Positive charged surface: 408.283	Negative charged surface: 135.505	Volume: 270
Hydrophobic surface: 335.823	Hydrophilic surface: 207.965

Pharmacophoric Properties
Hydrogen bond donors: 4	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.