MMsINC Database Search


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MMsINC code: MMs00802955

Type: Ionized
Formula: C₁₁H₁₇N₂O₃+

SMILES:

OCC([NH2+]Cc1cc([N+](=O)[O-])ccc1)CC

InChI:

InChI=1/C11H16N2O3/c1-2-10(8-14)12-7-9-4-3-5-11(6-9)13(15)16/h3-6,10,12,14H,2,7-8H2,1H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6897 kcal/mol

Physical Properties
Molecular Weight: 225.268 g/mol	logS: -2.21766	SlogP: 0.6955	Reactive groups: 0

Topological Properties
Globularity: 0.0817186	Sterimol/B1: 2.54662	Sterimol/B2: 2.7172	Sterimol/B3: 3.85766
Sterimol/B4: 6.32279	Sterimol/L: 13.1296

Surface and Volume Properties
Accessible surface: 453.229	Positive charged surface: 279.926	Negative charged surface: 173.303	Volume: 221.625
Hydrophobic surface: 296.636	Hydrophilic surface: 156.593

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:

MMs00802954
CHEMBRIDGE-ZINC04850760