MMsINC Database Search


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

MMsINC code: MMs00620741

Type: Neutral
Formula: C₁₅H₁₈N₂O₅

SMILES:

O(C(=O)C1CCCN(C1)C(=O)c1ccccc1[N+](=O)[O-])CC

InChI:

InChI=1/C15H18N2O5/c1-2-22-15(19)11-6-5-9-16(10-11)14(18)12-7-3-4-8-13(12)17(20)21/h3-4,7-8,11H,2,5-6,9-10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7955 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -3.25949	SlogP: 2.0101	Reactive groups: 0

Topological Properties
Globularity: 0.0850057	Sterimol/B1: 3.08862	Sterimol/B2: 3.11519	Sterimol/B3: 4.36017
Sterimol/B4: 6.35008	Sterimol/L: 16.4192

Surface and Volume Properties
Accessible surface: 530.595	Positive charged surface: 328.322	Negative charged surface: 202.273	Volume: 276.25
Hydrophobic surface: 386.821	Hydrophilic surface: 143.774

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

Ions/Tautomers related molecules: no related molecules available.