MMsINC Database Search


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MMsINC code: MMs00543514

Type: Neutral
Formula: C₁₄H₂₀N₂O₆

SMILES:

O1C(CO)C(OC(=O)C(C)C)CC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C14H20N2O6/c1-7(2)13(19)22-9-4-11(21-10(9)6-17)16-5-8(3)12(18)15-14(16)20/h5,7,9-11,17H,4,6H2,1-3H3,(H,15,18,20)/t9-,10+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0265 kcal/mol

Physical Properties
Molecular Weight: 312.322 g/mol	logS: -1.31452	SlogP: 0.1171	Reactive groups: 0

Topological Properties
Globularity: 0.101838	Sterimol/B1: 2.79249	Sterimol/B2: 3.28419	Sterimol/B3: 4.92946
Sterimol/B4: 7.48949	Sterimol/L: 15.5133

Surface and Volume Properties
Accessible surface: 554.415	Positive charged surface: 372.433	Negative charged surface: 181.983	Volume: 282.5
Hydrophobic surface: 327.907	Hydrophilic surface: 226.508

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.