MMsINC Database Search


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MMsINC code: MMs00004882

Type: Ionized
Formula: C₉H₆NO₄-

SMILES:

O=C([O-])c1ccc(nc1)/C(=C\O)/C=O

InChI:

InChI=1/C9H7NO4/c11-4-7(5-12)8-2-1-6(3-10-8)9(13)14/h1-5,11H,(H,13,14)/p-1/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3123 kcal/mol

Physical Properties
Molecular Weight: 192.15 g/mol	logS: -0.40631	SlogP: -0.4571	Reactive groups: 1

Topological Properties
Globularity: 0.0128005	Sterimol/B1: 2.097	Sterimol/B2: 2.64176	Sterimol/B3: 3.12512
Sterimol/B4: 4.78697	Sterimol/L: 12.1245

Surface and Volume Properties
Accessible surface: 368.555	Positive charged surface: 186.312	Negative charged surface: 182.242	Volume: 165.25
Hydrophobic surface: 157.141	Hydrophilic surface: 211.414

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:

MMs00004878
ACROSORGANICS-ZINC00153895