MMsINC Database Search


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MMsINC code: MMs00066441

Type: Neutral
Formula: C₁₃H₁₃NO₆

SMILES:

O1CN(C(OCc2ccccc2)=O)C(CC(O)=O)C1=O

InChI:

InChI=1/C13H13NO6/c15-11(16)6-10-12(17)20-8-14(10)13(18)19-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.45962 kcal/mol

Physical Properties
Molecular Weight: 279.248 g/mol	logS: -1.64211	SlogP: 1.2492	Reactive groups: 0

Topological Properties
Globularity: 0.0696047	Sterimol/B1: 3.10034	Sterimol/B2: 3.83531	Sterimol/B3: 4.00284
Sterimol/B4: 4.09353	Sterimol/L: 15.9588

Surface and Volume Properties
Accessible surface: 499.792	Positive charged surface: 300.238	Negative charged surface: 199.553	Volume: 243.25
Hydrophobic surface: 302.714	Hydrophilic surface: 197.078

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00066442
ASINEX-ZINC00057087