MMsINC Database Search


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

MMsINC code: MMs01275921

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

OC(CNCC(O)c1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H18N2O4/c19-15(12-4-2-1-3-5-12)10-17-11-16(20)13-6-8-14(9-7-13)18(21)22/h1-9,15-17,19-20H,10-11H2/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.438 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -3.27843	SlogP: 2.1424	Reactive groups: 0

Topological Properties
Globularity: 0.0749564	Sterimol/B1: 2.3985	Sterimol/B2: 3.49304	Sterimol/B3: 3.87172
Sterimol/B4: 5.47937	Sterimol/L: 17.9339

Surface and Volume Properties
Accessible surface: 558.287	Positive charged surface: 289.559	Negative charged surface: 268.728	Volume: 284.75
Hydrophobic surface: 384.377	Hydrophilic surface: 173.91

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.