MMsINC Database Search


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

MMsINC code: MMs02374180

Type: Ionized
Formula: C₁₇H₁₄NO₇-

SMILES:

O(C)c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)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)10-3-5-12(6-4-10)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)=111.009 kcal/mol

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

Topological Properties
Globularity: 0.150436	Sterimol/B1: 3.32459	Sterimol/B2: 3.41443	Sterimol/B3: 5.57045
Sterimol/B4: 7.16873	Sterimol/L: 15.9303

Surface and Volume Properties
Accessible surface: 554.995	Positive charged surface: 311.317	Negative charged surface: 243.678	Volume: 302.25
Hydrophobic surface: 356.828	Hydrophilic surface: 198.167

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:

MMs02374179
NCID-ZINC01862426