MMsINC Database Search


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MMsINC code: MMs02374174

Type: Ionized
Formula: C₁₆H₁₂NO₇-

SMILES:

O(C)c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)c(cc1OC)C(=O)[O-]

InChI:

InChI=1/C16H13NO7/c1-23-13-7-11(12(16(19)20)8-14(13)24-2)15(18)9-3-5-10(6-4-9)17(21)22/h3-8H,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)=101.458 kcal/mol

Physical Properties
Molecular Weight: 330.272 g/mol	logS: -4.57853	SlogP: 1.2065	Reactive groups: 0

Topological Properties
Globularity: 0.0955151	Sterimol/B1: 1.969	Sterimol/B2: 3.27394	Sterimol/B3: 4.93446
Sterimol/B4: 7.7083	Sterimol/L: 15.6428

Surface and Volume Properties
Accessible surface: 537.135	Positive charged surface: 295.373	Negative charged surface: 241.762	Volume: 285.75
Hydrophobic surface: 345.891	Hydrophilic surface: 191.244

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:

MMs02374173
NCID-ZINC01862421