MMsINC Database Search


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MMsINC code: MMs00063407

Type: Ionized
Formula: C₉H₈NO₅-

SMILES:

O(CC)c1ccc(cc1[N+](=O)[O-])C(=O)[O-]

InChI:

InChI=1/C9H9NO5/c1-2-15-8-4-3-6(9(11)12)5-7(8)10(13)14/h3-5H,2H2,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3227 kcal/mol

Physical Properties
Molecular Weight: 210.165 g/mol	logS: -2.78255	SlogP: 0.357	Reactive groups: 0

Topological Properties
Globularity: 0.0311578	Sterimol/B1: 2.86237	Sterimol/B2: 2.90368	Sterimol/B3: 3.80217
Sterimol/B4: 5.04808	Sterimol/L: 12.761

Surface and Volume Properties
Accessible surface: 397.527	Positive charged surface: 177.74	Negative charged surface: 219.787	Volume: 178.25
Hydrophobic surface: 201.17	Hydrophilic surface: 196.357

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00063406
ASINEX-ZINC00043837