MMsINC Database Search


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MMsINC code: MMs03306616

Type: Ionized
Formula: C₁₅H₁₂NO₇-

SMILES:

o1c(ccc1COc1ccc(cc1OC)\C=C\[N+](=O)[O-])C(=O)[O-]

InChI:

InChI=1/C15H13NO7/c1-21-14-8-10(6-7-16(19)20)2-4-12(14)22-9-11-3-5-13(23-11)15(17)18/h2-8H,9H2,1H3,(H,17,18)/p-1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8231 kcal/mol

Physical Properties
Molecular Weight: 318.261 g/mol	logS: -4.39472	SlogP: 1.7445	Reactive groups: 1

Topological Properties
Globularity: 0.0346166	Sterimol/B1: 2.10997	Sterimol/B2: 3.29483	Sterimol/B3: 3.49844
Sterimol/B4: 7.15236	Sterimol/L: 18.9637

Surface and Volume Properties
Accessible surface: 553.347	Positive charged surface: 274.374	Negative charged surface: 278.973	Volume: 274.875
Hydrophobic surface: 345.016	Hydrophilic surface: 208.331

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03306615
PUBCHEM-ZINC05558459