MMsINC Database Search


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MMsINC code: MMs03145896

Type: Neutral
Formula: C₁₅H₁₂N₂O₅

SMILES:

OC(=O)c1cccc(NC(=O)c2cccnc2C(O)=O)c1C

InChI:

InChI=1/C15H12N2O5/c1-8-9(14(19)20)4-2-6-11(8)17-13(18)10-5-3-7-16-12(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)=107.743 kcal/mol

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

Topological Properties
Globularity: 0.0269405	Sterimol/B1: 2.55647	Sterimol/B2: 2.81235	Sterimol/B3: 3.47433
Sterimol/B4: 6.75383	Sterimol/L: 15.4818

Surface and Volume Properties
Accessible surface: 501.833	Positive charged surface: 302.004	Negative charged surface: 199.829	Volume: 260
Hydrophobic surface: 281.769	Hydrophilic surface: 220.064

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

MMs03145897
PUBCHEM-ZINC04649245