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MMsINC code: MMs02809290

Type: Neutral
Formula: C₁₂H₉NO₄

SMILES:

O(C(=O)c1nc2c(cc1C(O)=O)cccc2)C

InChI:

InChI=1/C12H9NO4/c1-17-12(16)10-8(11(14)15)6-7-4-2-3-5-9(7)13-10/h2-6H,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3378 kcal/mol

Physical Properties
Molecular Weight: 231.207 g/mol	logS: -2.47747	SlogP: 1.7196	Reactive groups: 0

Topological Properties
Globularity: 0.0224098	Sterimol/B1: 2.39373	Sterimol/B2: 2.8105	Sterimol/B3: 3.61233
Sterimol/B4: 6.9618	Sterimol/L: 12.9672

Surface and Volume Properties
Accessible surface: 420.435	Positive charged surface: 256.206	Negative charged surface: 160.323	Volume: 204.75
Hydrophobic surface: 278.226	Hydrophilic surface: 142.209

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02809291
PUBCHEM-ZINC01462350