MMsINC Database Search


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MMsINC code: MMs03553289

Type: Neutral
Formula: C₁₃H₉NO₅

SMILES:

o1c(ccc1\C=C/C(O)=O)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C13H9NO5/c15-13(16)8-6-9-5-7-12(19-9)10-3-1-2-4-11(10)14(17)18/h1-8H,(H,15,16)/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8688 kcal/mol

Physical Properties
Molecular Weight: 259.217 g/mol	logS: -4.79708	SlogP: 2.9526	Reactive groups: 0

Topological Properties
Globularity: 0.191241	Sterimol/B1: 2.47457	Sterimol/B2: 4.0857	Sterimol/B3: 4.56293
Sterimol/B4: 5.75021	Sterimol/L: 12.8721

Surface and Volume Properties
Accessible surface: 450.012	Positive charged surface: 222.019	Negative charged surface: 227.993	Volume: 220.875
Hydrophobic surface: 305.535	Hydrophilic surface: 144.477

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

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Ions/Tautomers related molecules: no related molecules available.