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MMsINC code: MMs03162886

Type: Neutral
Formula: C₁₇H₁₁NO₅

SMILES:

Oc1ccc(NC2=CC(=O)C(=O)c3c2cccc3)cc1C(O)=O

InChI:

InChI=1/C17H11NO5/c19-14-6-5-9(7-12(14)17(22)23)18-13-8-15(20)16(21)11-4-2-1-3-10(11)13/h1-8,18-19H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.547 kcal/mol

Physical Properties
Molecular Weight: 309.277 g/mol	logS: -3.91316	SlogP: 2.3088	Reactive groups: 1

Topological Properties
Globularity: 0.242166	Sterimol/B1: 2.21132	Sterimol/B2: 2.89953	Sterimol/B3: 6.02843
Sterimol/B4: 6.50868	Sterimol/L: 12.975

Surface and Volume Properties
Accessible surface: 498.911	Positive charged surface: 271.012	Negative charged surface: 227.899	Volume: 268.625
Hydrophobic surface: 260.92	Hydrophilic surface: 237.991

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03162887
PUBCHEM-ZINC04719234