MMsINC Database Search


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MMsINC code: MMs03426562

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

O(C(=O)C(C)c1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C10H11NO4/c1-7(10(12)15-2)8-3-5-9(6-4-8)11(13)14/h3-7H,1-2H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3942 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -2.82008	SlogP: 1.8713	Reactive groups: 0

Topological Properties
Globularity: 0.138842	Sterimol/B1: 2.30063	Sterimol/B2: 2.33871	Sterimol/B3: 4.47525
Sterimol/B4: 5.0926	Sterimol/L: 13.664

Surface and Volume Properties
Accessible surface: 412.153	Positive charged surface: 234.307	Negative charged surface: 177.846	Volume: 189
Hydrophobic surface: 280.517	Hydrophilic surface: 131.636

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.