MMsINC Database Search


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MMsINC code: MMs00689235

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

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

InChI:

InChI=1/C11H13NO4/c1-11(2,3)16-10(13)8-4-6-9(7-5-8)12(14)15/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8895 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -3.53847	SlogP: 2.5501	Reactive groups: 0

Topological Properties
Globularity: 0.0650585	Sterimol/B1: 2.37533	Sterimol/B2: 3.2216	Sterimol/B3: 4.37967
Sterimol/B4: 4.8739	Sterimol/L: 13.8741

Surface and Volume Properties
Accessible surface: 434.593	Positive charged surface: 221.448	Negative charged surface: 213.146	Volume: 206.75
Hydrophobic surface: 278.441	Hydrophilic surface: 156.152

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.