MMsINC Database Search


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MMsINC code: MMs02467469

Type: Neutral
Formula: C₈H₁₃NO₆

SMILES:

O1C(CO)C(O)C(O)C(O)C1OCC#N

InChI:

InChI=1/C8H13NO6/c9-1-2-14-8-7(13)6(12)5(11)4(3-10)15-8/h4-8,10-13H,2-3H2/t4-,5+,6+,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9511 kcal/mol

Physical Properties
Molecular Weight: 219.193 g/mol	logS: 0.5274	SlogP: -2.67352	Reactive groups: 0

Topological Properties
Globularity: 0.281014	Sterimol/B1: 3.45985	Sterimol/B2: 3.49252	Sterimol/B3: 3.8927
Sterimol/B4: 6.12178	Sterimol/L: 11.0396

Surface and Volume Properties
Accessible surface: 401.665	Positive charged surface: 294.146	Negative charged surface: 107.519	Volume: 186.75
Hydrophobic surface: 133.683	Hydrophilic surface: 267.982

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.