MMsINC Database Search


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MMsINC code: MMs02374176

Type: Ionized
Formula: C₁₇H₁₄NO₇-

SMILES:

O(C)c1cc(C(=O)c2cc([N+](=O)[O-])ccc2)c(cc1OC)CC(=O)[O-]

InChI:

InChI=1/C17H15NO7/c1-24-14-7-11(8-16(19)20)13(9-15(14)25-2)17(21)10-4-3-5-12(6-10)18(22)23/h3-7,9H,8H2,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.936 kcal/mol

Physical Properties
Molecular Weight: 344.299 g/mol	logS: -4.64	SlogP: 1.13537	Reactive groups: 0

Topological Properties
Globularity: 0.124301	Sterimol/B1: 3.62341	Sterimol/B2: 4.73422	Sterimol/B3: 5.24288
Sterimol/B4: 7.15756	Sterimol/L: 16.0765

Surface and Volume Properties
Accessible surface: 568.477	Positive charged surface: 306.971	Negative charged surface: 261.507	Volume: 300.25
Hydrophobic surface: 356.3	Hydrophilic surface: 212.177

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs02374175
NCID-ZINC01862423