MMsINC Database Search


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MMsINC code: MMs03651820

Type: Neutral
Formula: C₁₂H₁₄N₂O₅

SMILES:

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

InChI:

InChI=1/C12H14N2O5/c1-2-11(15)13-7-12(16)19-8-9-3-5-10(6-4-9)14(17)18/h3-6H,2,7-8H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5311 kcal/mol

Physical Properties
Molecular Weight: 266.253 g/mol	logS: -2.93854	SlogP: 1.4306	Reactive groups: 1

Topological Properties
Globularity: 0.0462717	Sterimol/B1: 2.60382	Sterimol/B2: 3.55253	Sterimol/B3: 3.7786
Sterimol/B4: 4.32107	Sterimol/L: 18.3342

Surface and Volume Properties
Accessible surface: 512.535	Positive charged surface: 287.843	Negative charged surface: 224.691	Volume: 239.5
Hydrophobic surface: 309.738	Hydrophilic surface: 202.797

Pharmacophoric Properties
Hydrogen bond donors: 1	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.