MMsINC Database Search


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MMsINC code: MMs02416179

Type: Neutral
Formula: C₁₀H₁₄N₂O₆

SMILES:

O1C(CO)C(O)C(O)CC1N1C=CC(=O)NC1=O

InChI:

InChI=1/C10H14N2O6/c13-4-6-9(16)5(14)3-8(18-6)12-2-1-7(15)11-10(12)17/h1-2,5-6,8-9,13-14,16H,3-4H2,(H,11,15,17)/t5-,6-,8+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8728 kcal/mol

Physical Properties
Molecular Weight: 258.23 g/mol	logS: -0.07342	SlogP: -2.119	Reactive groups: 0

Topological Properties
Globularity: 0.18244	Sterimol/B1: 2.89233	Sterimol/B2: 4.37316	Sterimol/B3: 4.46538
Sterimol/B4: 5.53249	Sterimol/L: 10.9902

Surface and Volume Properties
Accessible surface: 415.389	Positive charged surface: 283.478	Negative charged surface: 131.911	Volume: 213.375
Hydrophobic surface: 178.935	Hydrophilic surface: 236.454

Pharmacophoric Properties
Hydrogen bond donors: 4	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.