MMsINC Database Search


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MMsINC code: MMs02242840

Type: Ionized
Formula: C₁₁H₈NO₅-

SMILES:

O=C(N\C(=C/O)\C=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C11H9NO5/c13-5-7(6-14)12-10(15)8-3-1-2-4-9(8)11(16)17/h1-6,13H,(H,12,15)(H,16,17)/p-1/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2946 kcal/mol

Physical Properties
Molecular Weight: 234.187 g/mol	logS: -1.74006	SlogP: -0.6218	Reactive groups: 1

Topological Properties
Globularity: 0.0154947	Sterimol/B1: 2.13986	Sterimol/B2: 2.93674	Sterimol/B3: 3.10137
Sterimol/B4: 6.21974	Sterimol/L: 13.1138

Surface and Volume Properties
Accessible surface: 412.09	Positive charged surface: 200.739	Negative charged surface: 211.352	Volume: 201.75
Hydrophobic surface: 214.705	Hydrophilic surface: 197.385

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02242835
NCID-ZINC01586881