MMsINC Database Search


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MMsINC code: MMs00010753

Type: Neutral
Formula: C₁₆H₂₀N₂O₇

SMILES:

O(C(=O)C(NC(=O)c1ccc([N+](=O)[O-])cc1)CCC(OCC)=O)CC

InChI:

InChI=1/C16H20N2O7/c1-3-24-14(19)10-9-13(16(21)25-4-2)17-15(20)11-5-7-12(8-6-11)18(22)23/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1993 kcal/mol

Physical Properties
Molecular Weight: 352.343 g/mol	logS: -3.87569	SlogP: 1.5996	Reactive groups: 1

Topological Properties
Globularity: 0.067295	Sterimol/B1: 2.07962	Sterimol/B2: 3.2261	Sterimol/B3: 3.80836
Sterimol/B4: 12.9941	Sterimol/L: 16.4333

Surface and Volume Properties
Accessible surface: 647.015	Positive charged surface: 376.625	Negative charged surface: 270.39	Volume: 319.875
Hydrophobic surface: 415.891	Hydrophilic surface: 231.124

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.