MMsINC Database Search


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MMsINC code: MMs01242643

Type: Neutral
Formula: C₆H₁₀N₂O₅

SMILES:

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

InChI:

InChI=1/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.5526 kcal/mol

Physical Properties
Molecular Weight: 190.155 g/mol	logS: 0.21431	SlogP: -1.0273	Reactive groups: 0

Topological Properties
Globularity: 0.0968625	Sterimol/B1: 2.57435	Sterimol/B2: 3.29231	Sterimol/B3: 4.50395
Sterimol/B4: 4.75291	Sterimol/L: 11.14

Surface and Volume Properties
Accessible surface: 371.138	Positive charged surface: 231.157	Negative charged surface: 139.981	Volume: 156.875
Hydrophobic surface: 69.1031	Hydrophilic surface: 302.0349

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01242644
ENAMINE-ZINC01530283