MMsINC Database Search


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MMsINC code: MMs02408831

Type: Neutral
Formula: C₁₁H₁₆N₂O₆

SMILES:

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

InChI:

InChI=1/C11H16N2O6/c1-5-3-13(11(18)12-10(5)17)8-2-6(15)9(16)7(4-14)19-8/h3,6-9,14-16H,2,4H2,1H3,(H,12,17,18)/t6-,7-,8+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4838 kcal/mol

Physical Properties
Molecular Weight: 272.257 g/mol	logS: -0.09037	SlogP: -1.7289	Reactive groups: 0

Topological Properties
Globularity: 0.143373	Sterimol/B1: 2.84307	Sterimol/B2: 4.41515	Sterimol/B3: 4.56209
Sterimol/B4: 5.12089	Sterimol/L: 11.7694

Surface and Volume Properties
Accessible surface: 440.999	Positive charged surface: 307.687	Negative charged surface: 133.313	Volume: 228.375
Hydrophobic surface: 211.927	Hydrophilic surface: 229.072

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.