MMsINC Database Search


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MMsINC code: MMs03927232

Type: Neutral
Formula: C₈H₁₄N₂O₆

SMILES:

OC(=O)C(NC(=O)C(N)CO)CCC(O)=O

InChI:

InChI=1/C8H14N2O6/c9-4(3-11)7(14)10-5(8(15)16)1-2-6(12)13/h4-5,11H,1-3,9H2,(H,10,14)(H,12,13)(H,15,16)/t4-,5+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.81 kcal/mol

Physical Properties
Molecular Weight: 234.208 g/mol	logS: 0.6727	SlogP: -2.2598	Reactive groups: 0

Topological Properties
Globularity: 0.0758263	Sterimol/B1: 2.73077	Sterimol/B2: 3.2184	Sterimol/B3: 5.18357
Sterimol/B4: 5.2008	Sterimol/L: 11.8726

Surface and Volume Properties
Accessible surface: 439.907	Positive charged surface: 286.892	Negative charged surface: 153.015	Volume: 200.625
Hydrophobic surface: 114.36	Hydrophilic surface: 325.547

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	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

MMs03927233
SIAL-ZINC05273797