MMsINC Database Search


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MMsINC code: MMs01898922

Type: Neutral
Formula: C₁₅H₁₂N₂O₅

SMILES:

OC(=O)c1ncccc1C(=O)Nc1cc(ccc1C)C(O)=O

InChI:

InChI=1/C15H12N2O5/c1-8-4-5-9(14(19)20)7-11(8)17-13(18)10-3-2-6-16-12(10)15(21)22/h2-7H,1H3,(H,17,18)(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1674 kcal/mol

Physical Properties
Molecular Weight: 300.27 g/mol	logS: -2.34892	SlogP: 2.03872	Reactive groups: 0

Topological Properties
Globularity: 0.0280047	Sterimol/B1: 2.23191	Sterimol/B2: 2.55214	Sterimol/B3: 3.34724
Sterimol/B4: 8.60927	Sterimol/L: 14.5436

Surface and Volume Properties
Accessible surface: 503.733	Positive charged surface: 302.685	Negative charged surface: 201.048	Volume: 261.25
Hydrophobic surface: 278.347	Hydrophilic surface: 225.386

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs01898923
IBS-ZINC04823238