MMsINC Database Search


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MMsINC code: MMs02347241

Type: Ionized
Formula: C₉H₅NO₇-2

SMILES:

O(C)c1cc(C(=O)[O-])c([N+](=O)[O-])cc1C(=O)[O-]

InChI:

InChI=1/C9H7NO7/c1-17-7-3-4(8(11)12)6(10(15)16)2-5(7)9(13)14/h2-3H,1H3,(H,11,12)(H,13,14)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0022 kcal/mol

Physical Properties
Molecular Weight: 239.139 g/mol	logS: -2.68519	SlogP: -1.6696	Reactive groups: 0

Topological Properties
Globularity: 0.0500577	Sterimol/B1: 2.75617	Sterimol/B2: 2.91753	Sterimol/B3: 3.9425
Sterimol/B4: 6.50843	Sterimol/L: 11.1947

Surface and Volume Properties
Accessible surface: 394.789	Positive charged surface: 153.203	Negative charged surface: 241.586	Volume: 182.375
Hydrophobic surface: 149.498	Hydrophilic surface: 245.291

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs02347240
NCID-ZINC01722893