MMsINC Database Search


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MMsINC code: MMs00816926

Type: Ionized
Formula: C₁₂H₁₃N₂O₅-

SMILES:

O1CCCC1CNc1ccc(cc1[N+](=O)[O-])C(=O)[O-]

InChI:

InChI=1/C12H14N2O5/c15-12(16)8-3-4-10(11(6-8)14(17)18)13-7-9-2-1-5-19-9/h3-4,6,9,13H,1-2,5,7H2,(H,15,16)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3692 kcal/mol

Physical Properties
Molecular Weight: 265.245 g/mol	logS: -2.89644	SlogP: 0.5492	Reactive groups: 0

Topological Properties
Globularity: 0.0452524	Sterimol/B1: 2.53651	Sterimol/B2: 3.32296	Sterimol/B3: 3.34509
Sterimol/B4: 6.63556	Sterimol/L: 15.0011

Surface and Volume Properties
Accessible surface: 475.431	Positive charged surface: 256.595	Negative charged surface: 218.835	Volume: 231
Hydrophobic surface: 294.627	Hydrophilic surface: 180.804

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

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Parent related molecule:

MMs00816925
CHEMBRIDGE-ZINC04978110