MMsINC Database Search


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MMsINC code: MMs02496992

Type: Neutral
Formula: C₁₀H₁₄N₂O₇

SMILES:

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

InChI:

InChI=1/C10H14N2O7/c13-3-4(14)8-6(16)7(17)9(19-8)12-2-1-5(15)11-10(12)18/h1-2,4,6-9,13-14,16-17H,3H2,(H,11,15,18)/t4-,6+,7+,8+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.615 kcal/mol

Physical Properties
Molecular Weight: 274.229 g/mol	logS: 0.33089	SlogP: -3.1482	Reactive groups: 0

Topological Properties
Globularity: 0.112151	Sterimol/B1: 2.44896	Sterimol/B2: 2.85112	Sterimol/B3: 4.03685
Sterimol/B4: 6.71873	Sterimol/L: 12.459

Surface and Volume Properties
Accessible surface: 441.43	Positive charged surface: 298.372	Negative charged surface: 143.057	Volume: 221
Hydrophobic surface: 161.248	Hydrophilic surface: 280.182

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.