MMsINC Database Search


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

MMsINC code: MMs01594994

Type: Neutral
Formula: C₁₂H₁₆N₂O₄

SMILES:

OC(=O)c1cc([N+](=O)[O-])c(NCCC(C)C)cc1

InChI:

InChI=1/C12H16N2O4/c1-8(2)5-6-13-10-4-3-9(12(15)16)7-11(10)14(17)18/h3-4,7-8,13H,5-6H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3798 kcal/mol

Physical Properties
Molecular Weight: 252.27 g/mol	logS: -3.50039	SlogP: 2.751	Reactive groups: 0

Topological Properties
Globularity: 0.0347057	Sterimol/B1: 2.34731	Sterimol/B2: 2.56294	Sterimol/B3: 3.81966
Sterimol/B4: 6.80963	Sterimol/L: 15.1823

Surface and Volume Properties
Accessible surface: 482.033	Positive charged surface: 274.233	Negative charged surface: 207.8	Volume: 236.5
Hydrophobic surface: 261.301	Hydrophilic surface: 220.732

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs01594995
ENAMINE-ZINC05173511