MMsINC Database Search


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MMsINC code: MMs00121639

Type: Neutral
Formula: C₁₆H₉NO₅

SMILES:

O=C1CC(=O)c2nc(cc(c2C1=O)C(O)=O)-c1ccccc1

InChI:

InChI=1/C16H9NO5/c18-11-7-12(19)15(20)13-9(16(21)22)6-10(17-14(11)13)8-4-2-1-3-5-8/h1-6H,7H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2584 kcal/mol

Physical Properties
Molecular Weight: 295.25 g/mol	logS: -3.61617	SlogP: 1.785	Reactive groups: 0

Topological Properties
Globularity: 0.0159276	Sterimol/B1: 2.71293	Sterimol/B2: 2.92977	Sterimol/B3: 4.5227
Sterimol/B4: 6.408	Sterimol/L: 14.5154

Surface and Volume Properties
Accessible surface: 477.472	Positive charged surface: 230.595	Negative charged surface: 242.028	Volume: 250.375
Hydrophobic surface: 254.795	Hydrophilic surface: 222.677

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs00121641
ASINEX-ZINC00344734