MMsINC Database Search


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MMsINC code: MMs01438963

Type: Neutral
Formula: C₁₄H₁₄N₂O₄

SMILES:

O(CC)c1ncccc1C(OCC(=O)c1[nH]ccc1)=O

InChI:

InChI=1/C14H14N2O4/c1-2-19-13-10(5-3-8-16-13)14(18)20-9-12(17)11-6-4-7-15-11/h3-8,15H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2524 kcal/mol

Physical Properties
Molecular Weight: 274.276 g/mol	logS: -1.89271	SlogP: 1.8481	Reactive groups: 0

Topological Properties
Globularity: 0.00828644	Sterimol/B1: 1.969	Sterimol/B2: 2.3752	Sterimol/B3: 2.37613
Sterimol/B4: 8.71968	Sterimol/L: 15.9702

Surface and Volume Properties
Accessible surface: 528.334	Positive charged surface: 342.339	Negative charged surface: 185.995	Volume: 254.625
Hydrophobic surface: 366.42	Hydrophilic surface: 161.914

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.