MMsINC Database Search


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MMsINC code: MMs02330432

Type: Ionized
Formula: C₁₂H₁₉N₂O₄+

SMILES:

OCC[NH+](Cc1cc([N+](=O)[O-])ccc1C)CCO

InChI:

InChI=1/C12H18N2O4/c1-10-2-3-12(14(17)18)8-11(10)9-13(4-6-15)5-7-16/h2-3,8,15-16H,4-7,9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.08 kcal/mol

Physical Properties
Molecular Weight: 255.294 g/mol	logS: -2.09101	SlogP: -0.46088	Reactive groups: 0

Topological Properties
Globularity: 0.205126	Sterimol/B1: 2.45243	Sterimol/B2: 3.41062	Sterimol/B3: 4.23063
Sterimol/B4: 6.77761	Sterimol/L: 13.3644

Surface and Volume Properties
Accessible surface: 459.13	Positive charged surface: 303.277	Negative charged surface: 155.853	Volume: 245.5
Hydrophobic surface: 306.813	Hydrophilic surface: 152.317

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

MMs02330431
NCID-ZINC01700821