MMsINC Database Search


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

MMsINC code: MMs00358993

Type: Neutral
Formula: C₁₂H₁₆N₂O₄

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)NCCCC

InChI:

InChI=1/C12H16N2O4/c1-3-4-7-13-12(15)9-5-6-11(18-2)10(8-9)14(16)17/h5-6,8H,3-4,7H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0672 kcal/mol

Physical Properties
Molecular Weight: 252.27 g/mol	logS: -3.41582	SlogP: 2.1333	Reactive groups: 0

Topological Properties
Globularity: 0.0140502	Sterimol/B1: 2.37529	Sterimol/B2: 2.37708	Sterimol/B3: 3.05465
Sterimol/B4: 6.12179	Sterimol/L: 16.2971

Surface and Volume Properties
Accessible surface: 492.736	Positive charged surface: 315.692	Negative charged surface: 177.044	Volume: 236.875
Hydrophobic surface: 345.451	Hydrophilic surface: 147.285

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

Ions/Tautomers related molecules: no related molecules available.