MMsINC Database Search


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MMsINC code: MMs00816998

Type: Ionized
Formula: C₁₂H₁₇N₂O₃+

SMILES:

OC1CCC[NH+](C1)Cc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C12H16N2O3/c15-12-5-2-6-13(9-12)8-10-3-1-4-11(7-10)14(16)17/h1,3-4,7,12,15H,2,5-6,8-9H2/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1316 kcal/mol

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

Topological Properties
Globularity: 0.138466	Sterimol/B1: 2.44232	Sterimol/B2: 3.68658	Sterimol/B3: 3.72473
Sterimol/B4: 6.4723	Sterimol/L: 13.3876

Surface and Volume Properties
Accessible surface: 451.547	Positive charged surface: 286.314	Negative charged surface: 165.233	Volume: 229
Hydrophobic surface: 304.264	Hydrophilic surface: 147.283

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:

MMs00816997
CHEMBRIDGE-ZINC04978198