MMsINC Database Search


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MMsINC code: MMs02424772

Type: Neutral
Formula: C₁₁H₁₆N₂O₆

SMILES:

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

InChI:

InChI=1/C11H16N2O6/c1-4-5(2)13(11(18)12-9(4)17)10-8(16)7(15)6(3-14)19-10/h6-8,10,14-16H,3H2,1-2H3,(H,12,17,18)/t6-,7+,8+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0509 kcal/mol

Physical Properties
Molecular Weight: 272.257 g/mol	logS: -0.19476	SlogP: -1.7289	Reactive groups: 0

Topological Properties
Globularity: 0.145731	Sterimol/B1: 3.61719	Sterimol/B2: 3.76029	Sterimol/B3: 4.56695
Sterimol/B4: 4.83585	Sterimol/L: 13.0089

Surface and Volume Properties
Accessible surface: 450.112	Positive charged surface: 311.268	Negative charged surface: 138.843	Volume: 231.5
Hydrophobic surface: 219.525	Hydrophilic surface: 230.587

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.