MMsINC Database Search


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MMsINC code: MMs02202918

Type: Neutral
Formula: C₁₅H₁₂N₂O₅

SMILES:

Oc1cc(NC(=O)C(=O)Nc2ccc(cc2)C(O)=O)ccc1

InChI:

InChI=1/C15H12N2O5/c18-12-3-1-2-11(8-12)17-14(20)13(19)16-10-6-4-9(5-7-10)15(21)22/h1-8,18H,(H,16,19)(H,17,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7044 kcal/mol

Physical Properties
Molecular Weight: 300.27 g/mol	logS: -3.19085	SlogP: 1.6676	Reactive groups: 0

Topological Properties
Globularity: 0.0227748	Sterimol/B1: 2.097	Sterimol/B2: 2.67557	Sterimol/B3: 3.69149
Sterimol/B4: 5.22937	Sterimol/L: 18.4496

Surface and Volume Properties
Accessible surface: 532.783	Positive charged surface: 294.952	Negative charged surface: 237.832	Volume: 261.125
Hydrophobic surface: 292.729	Hydrophilic surface: 240.054

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02202919
NANOSIN-ZINC03177600