MMsINC Database Search


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MMsINC code: MMs03298085

Type: Neutral
Formula: C₁₅H₁₄N₂O₆

SMILES:

O(C)c1ccc(cc1O)\C=N\NC(=O)c1cc(O)c(O)c(O)c1

InChI:

InChI=1/C15H14N2O6/c1-23-13-3-2-8(4-10(13)18)7-16-17-15(22)9-5-11(19)14(21)12(20)6-9/h2-7,18-21H,1H3,(H,17,22)/b16-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.434 kcal/mol

Physical Properties
Molecular Weight: 318.285 g/mol	logS: -2.14073	SlogP: 1.2815	Reactive groups: 0

Topological Properties
Globularity: 0.00434386	Sterimol/B1: 2.35486	Sterimol/B2: 2.41985	Sterimol/B3: 2.55072
Sterimol/B4: 5.76059	Sterimol/L: 18.8555

Surface and Volume Properties
Accessible surface: 569.052	Positive charged surface: 369.772	Negative charged surface: 199.279	Volume: 278.375
Hydrophobic surface: 295.034	Hydrophilic surface: 274.018

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

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.