MMsINC Database Search


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MMsINC code: MMs00491927

Type: Neutral
Formula: C₁₅H₁₄N₂O₅

SMILES:

O(C)c1cc(ccc1O)\C=N\NC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C15H14N2O5/c1-22-14-6-9(2-5-12(14)19)8-16-17-15(21)11-4-3-10(18)7-13(11)20/h2-8,18-20H,1H3,(H,17,21)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.029 kcal/mol

Physical Properties
Molecular Weight: 302.286 g/mol	logS: -2.50268	SlogP: 1.5759	Reactive groups: 0

Topological Properties
Globularity: 0.00446489	Sterimol/B1: 2.03287	Sterimol/B2: 2.3545	Sterimol/B3: 2.39338
Sterimol/B4: 7.01671	Sterimol/L: 17.3408

Surface and Volume Properties
Accessible surface: 554.686	Positive charged surface: 365.402	Negative charged surface: 189.284	Volume: 270.25
Hydrophobic surface: 330.649	Hydrophilic surface: 224.037

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.