MMsINC Database Search


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MMsINC code: MMs00004877

Type: Ionized
Formula: C₉H₆NO₄-

SMILES:

O=C([O-])c1nc(ccc1)/C(=C/O)/C=O

InChI:

InChI=1/C9H7NO4/c11-4-6(5-12)7-2-1-3-8(10-7)9(13)14/h1-5,11H,(H,13,14)/p-1/b6-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5187 kcal/mol

Physical Properties
Molecular Weight: 192.15 g/mol	logS: -0.55923	SlogP: -0.4571	Reactive groups: 1

Topological Properties
Globularity: 0.12844	Sterimol/B1: 2.42418	Sterimol/B2: 2.57021	Sterimol/B3: 4.02661
Sterimol/B4: 6.22554	Sterimol/L: 11.0039

Surface and Volume Properties
Accessible surface: 369.892	Positive charged surface: 180.794	Negative charged surface: 189.098	Volume: 165.875
Hydrophobic surface: 163.66	Hydrophilic surface: 206.232

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00004872
ACROSORGANICS-ZINC00153892