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MMsINC code: MMs00457673

Type: Ionized
Formula: C₁₃H₁₀NO₅-

SMILES:

O1C(N2C(CCC2=O)C(=O)[O-])c2c(cccc2)C1=O

InChI:

InChI=1/C13H11NO5/c15-10-6-5-9(12(16)17)14(10)11-7-3-1-2-4-8(7)13(18)19-11/h1-4,9,11H,5-6H2,(H,16,17)/p-1/t9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1521 kcal/mol

Physical Properties
Molecular Weight: 260.225 g/mol	logS: -2.32514	SlogP: -0.308	Reactive groups: 0

Topological Properties
Globularity: 0.189544	Sterimol/B1: 2.6666	Sterimol/B2: 3.00664	Sterimol/B3: 4.61599
Sterimol/B4: 6.20668	Sterimol/L: 11.7288

Surface and Volume Properties
Accessible surface: 423.033	Positive charged surface: 212.614	Negative charged surface: 210.419	Volume: 223.5
Hydrophobic surface: 254.936	Hydrophilic surface: 168.097

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00457672
AURORAFEINCHEMIE-ZINC03882136