MMsINC Database Search


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MMsINC code: MMs02494858

Type: Neutral
Formula: C₉H₁₀N₂O₅

SMILES:

O1C2COC(C2O)C1N1C=CC(=O)NC1=O

InChI:

InChI=1/C9H10N2O5/c12-5-1-2-11(9(14)10-5)8-7-6(13)4(16-8)3-15-7/h1-2,4,6-8,13H,3H2,(H,10,12,14)/t4-,6+,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5755 kcal/mol

Physical Properties
Molecular Weight: 226.188 g/mol	logS: -0.56821	SlogP: -1.4635	Reactive groups: 0

Topological Properties
Globularity: 0.116735	Sterimol/B1: 2.4831	Sterimol/B2: 3.04469	Sterimol/B3: 3.37122
Sterimol/B4: 5.38535	Sterimol/L: 12.2359

Surface and Volume Properties
Accessible surface: 371.942	Positive charged surface: 247.787	Negative charged surface: 124.155	Volume: 182
Hydrophobic surface: 172.536	Hydrophilic surface: 199.406

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.