MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01081965

Type: Ionized
Formula: C₁₁H₁₇N₂O₃+

SMILES:

O(CC([NH2+]Cc1ccccc1[N+](=O)[O-])C)C

InChI:

InChI=1/C11H16N2O3/c1-9(8-16-2)12-7-10-5-3-4-6-11(10)13(14)15/h3-6,9,12H,7-8H2,1-2H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7218 kcal/mol

Physical Properties
Molecular Weight: 225.268 g/mol	logS: -2.36107	SlogP: 0.9595	Reactive groups: 0

Topological Properties
Globularity: 0.173682	Sterimol/B1: 2.25287	Sterimol/B2: 3.86028	Sterimol/B3: 4.49506
Sterimol/B4: 5.99636	Sterimol/L: 13.0194

Surface and Volume Properties
Accessible surface: 455.545	Positive charged surface: 303.541	Negative charged surface: 152.005	Volume: 223.5
Hydrophobic surface: 362.563	Hydrophilic surface: 92.982

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01081964
CHEMSTAR-ZINC02738576