MMsINC Database Search


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MMsINC code: MMs01290694

Type: Ionized
Formula: C₁₂H₁₇N₂O₄+

SMILES:

O1CC[NH+](CC1)CC(O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H16N2O4/c15-12(9-13-5-7-18-8-6-13)10-1-3-11(4-2-10)14(16)17/h1-4,12,15H,5-9H2/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1238 kcal/mol

Physical Properties
Molecular Weight: 253.278 g/mol	logS: -2.11111	SlogP: -0.3612	Reactive groups: 0

Topological Properties
Globularity: 0.0577266	Sterimol/B1: 2.49426	Sterimol/B2: 3.14066	Sterimol/B3: 3.74891
Sterimol/B4: 5.05733	Sterimol/L: 15.2031

Surface and Volume Properties
Accessible surface: 475.581	Positive charged surface: 314.769	Negative charged surface: 160.812	Volume: 237.25
Hydrophobic surface: 325.265	Hydrophilic surface: 150.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01290693
ENAMINE-ZINC03122179