MMsINC Database Search


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

MMsINC code: MMs01401457

Type: Neutral
Formula: C₁₆H₂₂N₂O₇

SMILES:

O(C)c1cc(C(OCC(=O)NCCC(C)C)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C16H22N2O7/c1-10(2)5-6-17-15(19)9-25-16(20)11-7-13(23-3)14(24-4)8-12(11)18(21)22/h7-8,10H,5-6,9H2,1-4H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8114 kcal/mol

Physical Properties
Molecular Weight: 354.359 g/mol	logS: -4.38959	SlogP: 1.9311	Reactive groups: 0

Topological Properties
Globularity: 0.0267474	Sterimol/B1: 3.0669	Sterimol/B2: 3.94868	Sterimol/B3: 4.39702
Sterimol/B4: 7.11994	Sterimol/L: 20.3966

Surface and Volume Properties
Accessible surface: 643.623	Positive charged surface: 449.477	Negative charged surface: 194.146	Volume: 323.5
Hydrophobic surface: 435.912	Hydrophilic surface: 207.711

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.