MMsINC Database Search


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MMsINC code: MMs03537978

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0312 kcal/mol

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

Topological Properties
Globularity: 0.0536321	Sterimol/B1: 2.65979	Sterimol/B2: 2.83352	Sterimol/B3: 2.98159
Sterimol/B4: 6.28006	Sterimol/L: 12.456

Surface and Volume Properties
Accessible surface: 391.138	Positive charged surface: 167.892	Negative charged surface: 223.246	Volume: 181.5
Hydrophobic surface: 163.241	Hydrophilic surface: 227.897

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:

MMs03537977
PUBCHEM-ZINC06091897