MMsINC Database Search


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MMsINC code: MMs01073551

Type: Ionized
Formula: C₁₅H₁₁N₂O₆-

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H12N2O6/c1-23-13-7-6-9(8-12(13)17(21)22)14(18)16-11-5-3-2-4-10(11)15(19)20/h2-8H,1H3,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5631 kcal/mol

Physical Properties
Molecular Weight: 315.261 g/mol	logS: -4.42533	SlogP: 1.2192	Reactive groups: 0

Topological Properties
Globularity: 0.0366168	Sterimol/B1: 2.75637	Sterimol/B2: 3.48652	Sterimol/B3: 4.06102
Sterimol/B4: 6.69884	Sterimol/L: 16.0434

Surface and Volume Properties
Accessible surface: 524.662	Positive charged surface: 255.151	Negative charged surface: 269.511	Volume: 268.5
Hydrophobic surface: 331.993	Hydrophilic surface: 192.669

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

MMs01073550
CHEMSTAR-ZINC00188943