MMsINC Database Search


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MMsINC code: MMs02325658

Type: Neutral
Formula: C₇H₁₄N₂O₄

SMILES:

OC(=O)C(N)C(C(N)C(O)=O)(C)C

InChI:

InChI=1/C7H14N2O4/c1-7(2,3(8)5(10)11)4(9)6(12)13/h3-4H,8-9H2,1-2H3,(H,10,11)(H,12,13)/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0924 kcal/mol

Physical Properties
Molecular Weight: 190.199 g/mol	logS: 0.42975	SlogP: -1.1636	Reactive groups: 0

Topological Properties
Globularity: 0.410583	Sterimol/B1: 2.16835	Sterimol/B2: 2.38343	Sterimol/B3: 4.70173
Sterimol/B4: 4.86531	Sterimol/L: 9.99263

Surface and Volume Properties
Accessible surface: 351.73	Positive charged surface: 223.911	Negative charged surface: 127.819	Volume: 169.75
Hydrophobic surface: 75.2651	Hydrophilic surface: 276.4649

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.