MMsINC Database Search


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MMsINC code: MMs02857327

Type: Ionized
Formula: C₁₂H₁₉N₂O₃+

SMILES:

OC(C[NH2+]CCCC)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H18N2O3/c1-2-3-8-13-9-12(15)10-4-6-11(7-5-10)14(16)17/h4-7,12-13,15H,2-3,8-9H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4304 kcal/mol

Physical Properties
Molecular Weight: 239.295 g/mol	logS: -2.73288	SlogP: 1.0872	Reactive groups: 0

Topological Properties
Globularity: 0.0426919	Sterimol/B1: 3.30854	Sterimol/B2: 3.56436	Sterimol/B3: 3.58655
Sterimol/B4: 4.14131	Sterimol/L: 17.7

Surface and Volume Properties
Accessible surface: 504.116	Positive charged surface: 324.151	Negative charged surface: 179.965	Volume: 239.5
Hydrophobic surface: 333.301	Hydrophilic surface: 170.815

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:

MMs02857326
PUBCHEM-ZINC02023536