MMsINC Database Search


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MMsINC code: MMs03537960

Type: Ionized
Formula: C₉H₈NO₆-

SMILES:

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

InChI:

InChI=1/C9H9NO6/c11-7-2-1-5(3-6(7)10(15)16)4-8(12)9(13)14/h1-3,8,11-12H,4H2,(H,13,14)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4168 kcal/mol

Physical Properties
Molecular Weight: 226.164 g/mol	logS: -1.90194	SlogP: -1.04633	Reactive groups: 0

Topological Properties
Globularity: 0.04908	Sterimol/B1: 2.66999	Sterimol/B2: 2.86058	Sterimol/B3: 3.25528
Sterimol/B4: 6.06941	Sterimol/L: 12.7413

Surface and Volume Properties
Accessible surface: 391.314	Positive charged surface: 166.569	Negative charged surface: 224.745	Volume: 180.875
Hydrophobic surface: 161.987	Hydrophilic surface: 229.327

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03537959
PUBCHEM-ZINC06091884