MMsINC Database Search


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MMsINC code: MMs00483111

Type: Ionized
Formula: C₁₅H₁₉N₂O₆-

SMILES:

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

InChI:

InChI=1/C15H20N2O6/c1-15(2,3)23-14(20)16(4)12(13(18)19)9-10-5-7-11(8-6-10)17(21)22/h5-8,12H,9H2,1-4H3,(H,18,19)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9722 kcal/mol

Physical Properties
Molecular Weight: 323.325 g/mol	logS: -3.59146	SlogP: 1.12267	Reactive groups: 0

Topological Properties
Globularity: 0.233159	Sterimol/B1: 2.25218	Sterimol/B2: 5.2684	Sterimol/B3: 6.17648
Sterimol/B4: 6.50126	Sterimol/L: 11.3021

Surface and Volume Properties
Accessible surface: 527.394	Positive charged surface: 289.152	Negative charged surface: 238.243	Volume: 296.625
Hydrophobic surface: 314.657	Hydrophilic surface: 212.737

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs00483110
BACHEM-ZINC02391150