MMsINC Database Search


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MMsINC code: MMs00477642

Type: Ionized
Formula: C₈H₆NO₆-

SMILES:

O(C)c1cc(cc([N+](=O)[O-])c1O)C(=O)[O-]

InChI:

InChI=1/C8H7NO6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8866 kcal/mol

Physical Properties
Molecular Weight: 212.137 g/mol	logS: -2.09339	SlogP: -0.3275	Reactive groups: 0

Topological Properties
Globularity: 0.0155281	Sterimol/B1: 2.38863	Sterimol/B2: 2.38926	Sterimol/B3: 3.58926
Sterimol/B4: 6.3405	Sterimol/L: 11.1793

Surface and Volume Properties
Accessible surface: 361.708	Positive charged surface: 169.609	Negative charged surface: 192.099	Volume: 166
Hydrophobic surface: 157.949	Hydrophilic surface: 203.759

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00477641
AURORAFEINCHEMIE-ZINC06664893