MMsINC Database Search


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MMsINC code: MMs03469865

Type: Neutral
Formula: C₁₅H₁₃NO₅

SMILES:

Oc1ccc(cc1)Cn1cccc1C(=O)\C=C(/O)\C(O)=O

InChI:

InChI=1/C15H13NO5/c17-11-5-3-10(4-6-11)9-16-7-1-2-12(16)13(18)8-14(19)15(20)21/h1-8,17,19H,9H2,(H,20,21)/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5631 kcal/mol

Physical Properties
Molecular Weight: 287.271 g/mol	logS: -1.76163	SlogP: 2.2176	Reactive groups: 1

Topological Properties
Globularity: 0.0931589	Sterimol/B1: 2.39814	Sterimol/B2: 2.51793	Sterimol/B3: 4.42368
Sterimol/B4: 8.34903	Sterimol/L: 14.2914

Surface and Volume Properties
Accessible surface: 498.961	Positive charged surface: 283.405	Negative charged surface: 215.556	Volume: 259.25
Hydrophobic surface: 272.466	Hydrophilic surface: 226.495

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs03469869 PUBCHEM-ZINC05974217	MMs03469870 PUBCHEM-ZINC05974217	MMs03469867 PUBCHEM-ZINC05974217
MMs03469868 PUBCHEM-ZINC05974217	MMs03469866 PUBCHEM-ZINC05974217