MMsINC Database Search


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MMsINC code: MMs00353624

Type: Neutral
Formula: C₁₂H₁₄N₂O₅

SMILES:

O(C(=O)CCC(=O)Nc1ccc([N+](=O)[O-])cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2746 kcal/mol

Physical Properties
Molecular Weight: 266.253 g/mol	logS: -2.70968	SlogP: 1.79492	Reactive groups: 1

Topological Properties
Globularity: 0.0152634	Sterimol/B1: 1.969	Sterimol/B2: 2.66705	Sterimol/B3: 2.84304
Sterimol/B4: 6.93899	Sterimol/L: 17.4721

Surface and Volume Properties
Accessible surface: 495.466	Positive charged surface: 297.876	Negative charged surface: 197.589	Volume: 238.5
Hydrophobic surface: 340.578	Hydrophilic surface: 154.888

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.