MMsINC Database Search


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MMsINC code: MMs02105417

Type: Neutral
Formula: C₁₂H₁₃NO₆

SMILES:

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

InChI:

InChI=1/C12H13NO6/c1-12(10(14)18-2,11(15)19-3)8-4-6-9(7-5-8)13(16)17/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2954 kcal/mol

Physical Properties
Molecular Weight: 267.237 g/mol	logS: -3.10281	SlogP: 1.1985	Reactive groups: 0

Topological Properties
Globularity: 0.262709	Sterimol/B1: 2.30286	Sterimol/B2: 3.0614	Sterimol/B3: 5.79053
Sterimol/B4: 6.60256	Sterimol/L: 13.5302

Surface and Volume Properties
Accessible surface: 471.172	Positive charged surface: 288.904	Negative charged surface: 182.267	Volume: 231.75
Hydrophobic surface: 328.369	Hydrophilic surface: 142.803

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.