MMsINC Database Search


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MMsINC code: MMs00047110

Type: Ionized
Formula: C₇H₄NO₅-

SMILES:

Oc1cc(C(=O)[O-])c([N+](=O)[O-])cc1

InChI:

InChI=1/C7H5NO5/c9-4-1-2-6(8(12)13)5(3-4)7(10)11/h1-3,9H,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7108 kcal/mol

Physical Properties
Molecular Weight: 182.111 g/mol	logS: -2.04301	SlogP: -0.3361	Reactive groups: 0

Topological Properties
Globularity: 0.042223	Sterimol/B1: 2.66474	Sterimol/B2: 2.75143	Sterimol/B3: 2.99498
Sterimol/B4: 6.25078	Sterimol/L: 9.63575

Surface and Volume Properties
Accessible surface: 325.796	Positive charged surface: 112.351	Negative charged surface: 213.445	Volume: 139.125
Hydrophobic surface: 120.783	Hydrophilic surface: 205.013

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00047109
APOLLO-ZINC00163338