MMsINC Database Search


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MMsINC code: MMs03629753

Type: Neutral
Formula: C₉H₁₂N₂O₅

SMILES:

O1C(N2C=CC(=O)NC2=O)C(O)CC1CO

InChI:

InChI=1/C9H12N2O5/c12-4-5-3-6(13)8(16-5)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9053 kcal/mol

Physical Properties
Molecular Weight: 228.204 g/mol	logS: -0.27596	SlogP: -1.4799	Reactive groups: 0

Topological Properties
Globularity: 0.0961627	Sterimol/B1: 2.49908	Sterimol/B2: 2.96952	Sterimol/B3: 3.6501
Sterimol/B4: 5.76806	Sterimol/L: 12.3632

Surface and Volume Properties
Accessible surface: 402.63	Positive charged surface: 273.051	Negative charged surface: 129.579	Volume: 191.125
Hydrophobic surface: 193.796	Hydrophilic surface: 208.834

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.