MMsINC Database Search


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

MMsINC code: MMs03040672

Type: Neutral
Formula: C₁₁H₁₄N₂O₄

SMILES:

O(C(=O)C(N)Cc1ccc([N+](=O)[O-])cc1)CC

InChI:

InChI=1/C11H14N2O4/c1-2-17-11(14)10(12)7-8-3-5-9(6-4-8)13(15)16/h3-6,10H,2,7,12H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7579 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -2.63688	SlogP: 1.02767	Reactive groups: 0

Topological Properties
Globularity: 0.0415981	Sterimol/B1: 2.63984	Sterimol/B2: 3.01725	Sterimol/B3: 3.12431
Sterimol/B4: 5.36117	Sterimol/L: 15.8428

Surface and Volume Properties
Accessible surface: 464.595	Positive charged surface: 263.801	Negative charged surface: 200.793	Volume: 220.625
Hydrophobic surface: 279.575	Hydrophilic surface: 185.02

Pharmacophoric Properties
Hydrogen bond donors: 1	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.