MMsINC Database Search


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

MMsINC code: MMs02980298

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

O=C1CCCCC1C(O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C13H15NO4/c15-12-7-2-1-6-11(12)13(16)9-4-3-5-10(8-9)14(17)18/h3-5,8,11,13,16H,1-2,6-7H2/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2997 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -2.98348	SlogP: 2.483	Reactive groups: 0

Topological Properties
Globularity: 0.118972	Sterimol/B1: 2.44995	Sterimol/B2: 2.91657	Sterimol/B3: 4.45744
Sterimol/B4: 5.91956	Sterimol/L: 12.8867

Surface and Volume Properties
Accessible surface: 441.787	Positive charged surface: 247.84	Negative charged surface: 193.947	Volume: 228
Hydrophobic surface: 308.36	Hydrophilic surface: 133.427

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.