MMsINC Database Search


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MMsINC code: MMs02274649

Type: Neutral
Formula: C₁₁H₁₆N₂O₇

SMILES:

O1C(CO)C(O)C(O)C1N1C=C(OCC)C(=O)NC1=O

InChI:

InChI=1/C11H16N2O7/c1-2-19-5-3-13(11(18)12-9(5)17)10-8(16)7(15)6(4-14)20-10/h3,6-8,10,14-16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5758 kcal/mol

Physical Properties
Molecular Weight: 288.256 g/mol	logS: -0.28527	SlogP: -2.1449	Reactive groups: 0

Topological Properties
Globularity: 0.0787485	Sterimol/B1: 3.27928	Sterimol/B2: 3.38755	Sterimol/B3: 3.49696
Sterimol/B4: 7.57598	Sterimol/L: 12.3126

Surface and Volume Properties
Accessible surface: 491.308	Positive charged surface: 343.454	Negative charged surface: 147.854	Volume: 240.375
Hydrophobic surface: 212.564	Hydrophilic surface: 278.744

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.