MMsINC Database Search


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MMsINC code: MMs00112807

Type: Tautomer
Formula: C₁₇H₁₄N₂O₆

SMILES:

OC(=O)c1cc(cc(NC(=O)\C=C(\O)/c2ccc(N)cc2)c1)C(O)=O

InChI:

InChI=1/C17H14N2O6/c18-12-3-1-9(2-4-12)14(20)8-15(21)19-13-6-10(16(22)23)5-11(7-13)17(24)25/h1-8,20H,18H2,(H,19,21)(H,22,23)(H,24,25)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5665 kcal/mol

Physical Properties
Molecular Weight: 342.307 g/mol	logS: -3.19445	SlogP: 2.2028	Reactive groups: 0

Topological Properties
Globularity: 0.122634	Sterimol/B1: 3.09043	Sterimol/B2: 4.99065	Sterimol/B3: 5.25379
Sterimol/B4: 5.5058	Sterimol/L: 14.6585

Surface and Volume Properties
Accessible surface: 579.827	Positive charged surface: 348.567	Negative charged surface: 231.26	Volume: 297
Hydrophobic surface: 250.829	Hydrophilic surface: 328.998

Pharmacophoric Properties
Hydrogen bond donors: 7	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

search links for this molecule:

Parent related molecule:

MMs00112804
ASINEX-ZINC00298399