MMsINC Database Search


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MMsINC code: MMs02475311

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7282 kcal/mol

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

Topological Properties
Globularity: 0.187842	Sterimol/B1: 2.41466	Sterimol/B2: 3.3867	Sterimol/B3: 4.01683
Sterimol/B4: 6.63351	Sterimol/L: 12.4847

Surface and Volume Properties
Accessible surface: 427.495	Positive charged surface: 270.035	Negative charged surface: 157.461	Volume: 207.75
Hydrophobic surface: 187.01	Hydrophilic surface: 240.485

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.