MMsINC Database Search


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MMsINC code: MMs03469868

Type: Ionized
Formula: C₁₅H₁₂NO₅-

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)/p-1/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9825 kcal/mol

Physical Properties
Molecular Weight: 286.263 g/mol	logS: -2.02208	SlogP: 0.8829	Reactive groups: 1

Topological Properties
Globularity: 0.122895	Sterimol/B1: 2.3722	Sterimol/B2: 2.67603	Sterimol/B3: 4.63579
Sterimol/B4: 8.28481	Sterimol/L: 13.4431

Surface and Volume Properties
Accessible surface: 495.706	Positive charged surface: 234.56	Negative charged surface: 261.145	Volume: 259.375
Hydrophobic surface: 275.145	Hydrophilic surface: 220.561

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs03469865
PUBCHEM-ZINC05974217