MMsINC Database Search


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MMsINC code: MMs00561120

Type: Neutral
Formula: C₁₁H₁₆N₂O₇

SMILES:

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

InChI:

InChI=1/C11H16N2O7/c1-4-2-13(11(19)12-9(4)18)10-8(17)7(16)6(15)5(3-14)20-10/h2,5-8,10,14-17H,3H2,1H3,(H,12,18,19)/t5-,6+,7+,8+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6287 kcal/mol

Physical Properties
Molecular Weight: 288.256 g/mol	logS: 0.31394	SlogP: -2.7581	Reactive groups: 0

Topological Properties
Globularity: 0.121631	Sterimol/B1: 2.76862	Sterimol/B2: 3.76516	Sterimol/B3: 4.0566
Sterimol/B4: 6.12103	Sterimol/L: 12.3043

Surface and Volume Properties
Accessible surface: 462.502	Positive charged surface: 322.753	Negative charged surface: 139.749	Volume: 238
Hydrophobic surface: 202.675	Hydrophilic surface: 259.827

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.