MMsINC Database Search


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MMsINC code: MMs02462321

Type: Neutral
Formula: C₉H₁₂N₂O₅

SMILES:

O1CC(N2C=CC(=O)NC2=O)C(O)C1CO

InChI:

InChI=1/C9H12N2O5/c12-3-6-8(14)5(4-16-6)11-2-1-7(13)10-9(11)15/h1-2,5-6,8,12,14H,3-4H2,(H,10,13,15)/t5-,6-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7731 kcal/mol

Physical Properties
Molecular Weight: 228.204 g/mol	logS: -0.19346	SlogP: -1.8275	Reactive groups: 0

Topological Properties
Globularity: 0.178597	Sterimol/B1: 2.5941	Sterimol/B2: 3.3758	Sterimol/B3: 3.64511
Sterimol/B4: 5.60211	Sterimol/L: 10.9833

Surface and Volume Properties
Accessible surface: 395.104	Positive charged surface: 258.381	Negative charged surface: 136.722	Volume: 190.875
Hydrophobic surface: 161.131	Hydrophilic surface: 233.973

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.