MMsINC Database Search


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MMsINC code: MMs02137401

Type: Neutral
Formula: C₁₅H₁₄N₂O₆

SMILES:

o1nc(-c2ccccc2)c(C(=O)NC(CC(O)=O)C(O)=O)c1C

InChI:

InChI=1/C15H14N2O6/c1-8-12(13(17-23-8)9-5-3-2-4-6-9)14(20)16-10(15(21)22)7-11(18)19/h2-6,10H,7H2,1H3,(H,16,20)(H,18,19)(H,21,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9446 kcal/mol

Physical Properties
Molecular Weight: 318.285 g/mol	logS: -2.75953	SlogP: 1.30772	Reactive groups: 0

Topological Properties
Globularity: 0.0664647	Sterimol/B1: 2.53716	Sterimol/B2: 3.36978	Sterimol/B3: 3.40268
Sterimol/B4: 9.33382	Sterimol/L: 14.4837

Surface and Volume Properties
Accessible surface: 509.443	Positive charged surface: 276.428	Negative charged surface: 233.016	Volume: 278.5
Hydrophobic surface: 302.952	Hydrophilic surface: 206.491

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02137402
MAYBRIDGE-ZINC00131472