MMsINC Database Search


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MMsINC code: MMs02408830

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)=25.0981 kcal/mol

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

Topological Properties
Globularity: 0.105241	Sterimol/B1: 2.96276	Sterimol/B2: 3.59526	Sterimol/B3: 3.88264
Sterimol/B4: 6.54283	Sterimol/L: 12.3137

Surface and Volume Properties
Accessible surface: 459.967	Positive charged surface: 319.74	Negative charged surface: 140.228	Volume: 231.125
Hydrophobic surface: 219.16	Hydrophilic surface: 240.807

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.