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MMsINC code: MMs03481486

Type: Neutral
Formula: C₁₈H₁₆N₂O₇

SMILES:

Oc1ccc(N=Nc2cc(cc(c2)C(OC)=O)C(OC)=O)cc1CC(O)=O

InChI:

InChI=1/C18H16N2O7/c1-26-17(24)11-5-12(18(25)27-2)8-14(7-11)20-19-13-3-4-15(21)10(6-13)9-16(22)23/h3-8,21H,9H2,1-2H3,(H,22,23)/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8547 kcal/mol

Physical Properties
Molecular Weight: 372.333 g/mol	logS: -3.71006	SlogP: 3.00787	Reactive groups: 0

Topological Properties
Globularity: 0.0196165	Sterimol/B1: 1.99847	Sterimol/B2: 2.54814	Sterimol/B3: 3.65133
Sterimol/B4: 11.4202	Sterimol/L: 17.3993

Surface and Volume Properties
Accessible surface: 649.74	Positive charged surface: 431.701	Negative charged surface: 218.039	Volume: 328.5
Hydrophobic surface: 438.851	Hydrophilic surface: 210.889

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03481487
PUBCHEM-ZINC05997492