MMsINC Database Search


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MMsINC code: MMs02266936

Type: Neutral
Formula: C₁₀H₉NO₆

SMILES:

O(C(=O)CO[N+](=O)[O-])CC(=O)c1ccccc1

InChI:

InChI=1/C10H9NO6/c12-9(8-4-2-1-3-5-8)6-16-10(13)7-17-11(14)15/h1-5H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6079 kcal/mol

Physical Properties
Molecular Weight: 239.183 g/mol	logS: -2.99145	SlogP: 0.6208	Reactive groups: 1

Topological Properties
Globularity: 0.00784033	Sterimol/B1: 2.37393	Sterimol/B2: 2.37669	Sterimol/B3: 3.47922
Sterimol/B4: 4.30864	Sterimol/L: 16.4959

Surface and Volume Properties
Accessible surface: 452.187	Positive charged surface: 206.414	Negative charged surface: 245.773	Volume: 197
Hydrophobic surface: 260.024	Hydrophilic surface: 192.163

Pharmacophoric Properties
Hydrogen bond donors: 0	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.