MMsINC Database Search


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MMsINC code: MMs02893496

Type: Neutral
Formula: C₈H₈N₂O₆

SMILES:

OCc1cc(CO)c([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C8H8N2O6/c11-3-5-1-6(4-12)8(10(15)16)2-7(5)9(13)14/h1-2,11-12H,3-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5792 kcal/mol

Physical Properties
Molecular Weight: 228.16 g/mol	logS: -2.50738	SlogP: 1.0204	Reactive groups: 0

Topological Properties
Globularity: 0.0236288	Sterimol/B1: 2.37527	Sterimol/B2: 2.37588	Sterimol/B3: 3.32186
Sterimol/B4: 5.84174	Sterimol/L: 10.6873

Surface and Volume Properties
Accessible surface: 381.199	Positive charged surface: 184.358	Negative charged surface: 196.841	Volume: 176
Hydrophobic surface: 132.961	Hydrophilic surface: 248.238

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.