MMsINC Database Search


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MMsINC code: MMs02505690

Type: Neutral
Formula: C₁₂H₁₄N₂O₇

SMILES:

O1C(N2C=CC(=O)NC2=O)C(O)\C(=C\C(OC)=O)\C1CO

InChI:

InChI=1/C12H14N2O7/c1-20-9(17)4-6-7(5-15)21-11(10(6)18)14-3-2-8(16)13-12(14)19/h2-4,7,10-11,15,18H,5H2,1H3,(H,13,16,19)/b6-4+/t7-,10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5956 kcal/mol

Physical Properties
Molecular Weight: 298.251 g/mol	logS: -0.99777	SlogP: -1.7706	Reactive groups: 0

Topological Properties
Globularity: 0.0746112	Sterimol/B1: 3.15103	Sterimol/B2: 3.49238	Sterimol/B3: 3.64926
Sterimol/B4: 5.70838	Sterimol/L: 16.2663

Surface and Volume Properties
Accessible surface: 496.458	Positive charged surface: 324.558	Negative charged surface: 171.899	Volume: 246.25
Hydrophobic surface: 249.962	Hydrophilic surface: 246.496

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.