MMsINC Database Search


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

MMsINC code: MMs03205611

Type: Neutral
Formula: C₁₄H₂₀N₂O₇

SMILES:

O1C(CO)C(O)C(O)C(O)C1Nc1cc(C)c(cc1[N+](=O)[O-])C

InChI:

InChI=1/C14H20N2O7/c1-6-3-8(9(16(21)22)4-7(6)2)15-14-13(20)12(19)11(18)10(5-17)23-14/h3-4,10-15,17-20H,5H2,1-2H3/t10-,11+,12+,13+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.863 kcal/mol

Physical Properties
Molecular Weight: 328.321 g/mol	logS: -2.28146	SlogP: -0.57656	Reactive groups: 0

Topological Properties
Globularity: 0.125802	Sterimol/B1: 2.68352	Sterimol/B2: 2.82122	Sterimol/B3: 4.92903
Sterimol/B4: 7.70226	Sterimol/L: 13.8685

Surface and Volume Properties
Accessible surface: 538.193	Positive charged surface: 341.129	Negative charged surface: 197.064	Volume: 284.75
Hydrophobic surface: 306.721	Hydrophilic surface: 231.472

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.