MMsINC Database Search


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MMsINC code: MMs02475312

Type: Neutral
Formula: C₁₀H₁₂N₂O₆

SMILES:

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

InChI:

InChI=1/C10H12N2O6/c1-4-6(14)7(15)8(16)9(18-4)12-3-2-5(13)11-10(12)17/h2-4,7-9,15-16H,1H3,(H,11,13,17)/t4-,7-,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0919 kcal/mol

Physical Properties
Molecular Weight: 256.214 g/mol	logS: -0.73275	SlogP: -1.9124	Reactive groups: 0

Topological Properties
Globularity: 0.157514	Sterimol/B1: 2.34557	Sterimol/B2: 3.33523	Sterimol/B3: 3.42219
Sterimol/B4: 6.33419	Sterimol/L: 12.4427

Surface and Volume Properties
Accessible surface: 418.748	Positive charged surface: 254.285	Negative charged surface: 164.464	Volume: 208.75
Hydrophobic surface: 174.297	Hydrophilic surface: 244.451

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.