MMsINC Database Search


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MMsINC code: MMs00006327

Type: Ionized
Formula: C₇H₄NO₅-

SMILES:

Oc1cc(ccc1[N+](=O)[O-])C(=O)[O-]

InChI:

InChI=1/C7H5NO5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/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)=38.255 kcal/mol

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

Topological Properties
Globularity: 2.3933e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09771	Sterimol/B3: 2.66355
Sterimol/B4: 5.18024	Sterimol/L: 10.7605

Surface and Volume Properties
Accessible surface: 320.9	Positive charged surface: 108.346	Negative charged surface: 212.555	Volume: 140.625
Hydrophobic surface: 120.435	Hydrophilic surface: 200.465

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:

MMs00006326
ACROSORGANICS-ZINC00164913