MMsINC Database Search


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MMsINC code: MMs00338340

Type: Neutral
Formula: C₁₃H₁₃NO₆

SMILES:

O1CCCC1C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O

InChI:

InChI=1/C13H13NO6/c15-11(10-2-1-3-20-10)14-9-5-7(12(16)17)4-8(6-9)13(18)19/h4-6,10H,1-3H2,(H,14,15)(H,16,17)(H,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3571 kcal/mol

Physical Properties
Molecular Weight: 279.248 g/mol	logS: -2.22079	SlogP: 1.2005	Reactive groups: 0

Topological Properties
Globularity: 0.040521	Sterimol/B1: 3.33114	Sterimol/B2: 3.36567	Sterimol/B3: 5.1938
Sterimol/B4: 5.32622	Sterimol/L: 14.0462

Surface and Volume Properties
Accessible surface: 489.913	Positive charged surface: 311.686	Negative charged surface: 178.227	Volume: 239
Hydrophobic surface: 246.823	Hydrophilic surface: 243.09

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

MMs00338341
ASINEX-ZINC04454414