MMsINC Database Search


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MMsINC code: MMs03380802

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

O(Cc1ccc([N+](=O)[O-])cc1)C(=O)CC

InChI:

InChI=1/C10H11NO4/c1-2-10(12)15-7-8-3-5-9(6-4-8)11(13)14/h3-6H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6348 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -2.76597	SlogP: 2.3144	Reactive groups: 1

Topological Properties
Globularity: 0.0619696	Sterimol/B1: 2.65906	Sterimol/B2: 3.55815	Sterimol/B3: 3.61718
Sterimol/B4: 3.61992	Sterimol/L: 14.6648

Surface and Volume Properties
Accessible surface: 423.338	Positive charged surface: 221.389	Negative charged surface: 201.949	Volume: 189.125
Hydrophobic surface: 277.287	Hydrophilic surface: 146.051

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.