MMsINC Database Search


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MMsINC code: MMs03316357

Type: Neutral
Formula: C₁₀H₁₁NO₅

SMILES:

O(C(OCC)=O)c1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C10H11NO5/c1-3-15-10(12)16-8-4-5-9(11(13)14)7(2)6-8/h4-6H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6532 kcal/mol

Physical Properties
Molecular Weight: 225.2 g/mol	logS: -3.08577	SlogP: 2.43852	Reactive groups: 0

Topological Properties
Globularity: 0.0356581	Sterimol/B1: 2.94485	Sterimol/B2: 3.00946	Sterimol/B3: 3.84959
Sterimol/B4: 4.53923	Sterimol/L: 14.8245

Surface and Volume Properties
Accessible surface: 432.015	Positive charged surface: 234.319	Negative charged surface: 197.696	Volume: 198.5
Hydrophobic surface: 281.538	Hydrophilic surface: 150.477

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.