MMsINC Database Search


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MMsINC code: MMs02643962

Type: Ionized
Formula: C₁₂H₁₇N₂O₃+

SMILES:

OC1CCC[NH+](C1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H16N2O3/c15-12-2-1-7-13(9-12)8-10-3-5-11(6-4-10)14(16)17/h3-6,12,15H,1-2,7-9H2/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0197 kcal/mol

Physical Properties
Molecular Weight: 237.279 g/mol	logS: -2.37201	SlogP: 0.4008	Reactive groups: 0

Topological Properties
Globularity: 0.116332	Sterimol/B1: 2.46941	Sterimol/B2: 3.47467	Sterimol/B3: 4.23215
Sterimol/B4: 4.77444	Sterimol/L: 14.4669

Surface and Volume Properties
Accessible surface: 451.972	Positive charged surface: 286.146	Negative charged surface: 165.825	Volume: 228.375
Hydrophobic surface: 303.66	Hydrophilic surface: 148.312

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

MMs02643961
PUBCHEM-ZINC00238635