MMsINC Database Search


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MMsINC code: MMs00001801

Type: Ionized
Formula: C₈H₆NO₅-

SMILES:

Oc1ccc(cc1[N+](=O)[O-])CC(=O)[O-]

InChI:

InChI=1/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4255 kcal/mol

Physical Properties
Molecular Weight: 196.138 g/mol	logS: -2.10448	SlogP: -0.40723	Reactive groups: 0

Topological Properties
Globularity: 0.0702492	Sterimol/B1: 2.41463	Sterimol/B2: 2.8917	Sterimol/B3: 3.31443
Sterimol/B4: 6.00375	Sterimol/L: 10.8569

Surface and Volume Properties
Accessible surface: 351.237	Positive charged surface: 136.211	Negative charged surface: 215.026	Volume: 156.375
Hydrophobic surface: 154.038	Hydrophilic surface: 197.199

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:

MMs00001800
ACDBLOCKS-ZINC03861564