MMsINC Database Search


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MMsINC code: MMs02414779

Type: Neutral
Formula: C₁₁H₁₄N₂O₆

SMILES:

O1C(CO)C(O)C(O)C1N1C=C(C=CC1=O)C(=O)N

InChI:

InChI=1/C11H14N2O6/c12-10(18)5-1-2-7(15)13(3-5)11-9(17)8(16)6(4-14)19-11/h1-3,6,8-9,11,14,16-17H,4H2,(H2,12,18)/t6-,8+,9+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7005 kcal/mol

Physical Properties
Molecular Weight: 270.241 g/mol	logS: -0.43709	SlogP: -2.807	Reactive groups: 0

Topological Properties
Globularity: 0.0768984	Sterimol/B1: 3.21154	Sterimol/B2: 3.53868	Sterimol/B3: 4.08809
Sterimol/B4: 5.99851	Sterimol/L: 11.795

Surface and Volume Properties
Accessible surface: 447.364	Positive charged surface: 288.05	Negative charged surface: 159.314	Volume: 223.5
Hydrophobic surface: 170.321	Hydrophilic surface: 277.043

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.