MMsINC Database Search


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MMsINC code: MMs03383569

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

O=C1Nc2c(N(C1)C(=O)COC(=O)CCC)cccc2

InChI:

InChI=1/C14H16N2O4/c1-2-5-14(19)20-9-13(18)16-8-12(17)15-10-6-3-4-7-11(10)16/h3-4,6-7H,2,5,8-9H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2663 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -2.96443	SlogP: 1.315	Reactive groups: 1

Topological Properties
Globularity: 0.0217803	Sterimol/B1: 2.5073	Sterimol/B2: 3.46222	Sterimol/B3: 4.36129
Sterimol/B4: 5.9293	Sterimol/L: 16.9375

Surface and Volume Properties
Accessible surface: 514.167	Positive charged surface: 330.636	Negative charged surface: 183.532	Volume: 257
Hydrophobic surface: 344.337	Hydrophilic surface: 169.83

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.