MMsINC Database Search


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MMsINC code: MMs00124271

Type: Ionized
Formula: C₁₃H₁₀NO₄-

SMILES:

O=C1c2c(N(CC=C)C(=O)C1C(=O)[O-])cccc2

InChI:

InChI=1/C13H11NO4/c1-2-7-14-9-6-4-3-5-8(9)11(15)10(12(14)16)13(17)18/h2-6,10H,1,7H2,(H,17,18)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2142 kcal/mol

Physical Properties
Molecular Weight: 244.226 g/mol	logS: -2.44373	SlogP: -0.232	Reactive groups: 0

Topological Properties
Globularity: 0.13337	Sterimol/B1: 3.16634	Sterimol/B2: 3.72003	Sterimol/B3: 3.92658
Sterimol/B4: 6.86412	Sterimol/L: 11.6081

Surface and Volume Properties
Accessible surface: 426.974	Positive charged surface: 203.978	Negative charged surface: 222.996	Volume: 218.5
Hydrophobic surface: 231.567	Hydrophilic surface: 195.407

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00124270
ASINEX-ZINC00361282