MMsINC Database Search


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MMsINC code: MMs02664575

Type: Neutral
Formula: C₁₄H₁₁NO₅

SMILES:

Oc1ccccc1C(=O)C1=CC(C(O)=O)=C(NC1=O)C

InChI:

InChI=1/C14H11NO5/c1-7-9(14(19)20)6-10(13(18)15-7)12(17)8-4-2-3-5-11(8)16/h2-6,16H,1H3,(H,15,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4381 kcal/mol

Physical Properties
Molecular Weight: 273.244 g/mol	logS: -2.74882	SlogP: 0.9897	Reactive groups: 1

Topological Properties
Globularity: 0.117141	Sterimol/B1: 2.32306	Sterimol/B2: 3.36984	Sterimol/B3: 3.86746
Sterimol/B4: 5.65	Sterimol/L: 13.4964

Surface and Volume Properties
Accessible surface: 467.067	Positive charged surface: 261.505	Negative charged surface: 205.562	Volume: 236.375
Hydrophobic surface: 253.05	Hydrophilic surface: 214.017

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02664576
PUBCHEM-ZINC00366900