MMsINC Database Search


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MMsINC code: MMs02447693

Type: Neutral
Formula: C₈H₁₃NO₆

SMILES:

O1COC2C(OCOC2C(O)=O)C1CN

InChI:

InChI=1/C8H13NO6/c9-1-4-5-6(14-2-12-4)7(8(10)11)15-3-13-5/h4-7H,1-3,9H2,(H,10,11)/t4-,5-,6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0836 kcal/mol

Physical Properties
Molecular Weight: 219.193 g/mol	logS: 0.44302	SlogP: -1.4873	Reactive groups: 0

Topological Properties
Globularity: 0.0888771	Sterimol/B1: 2.41183	Sterimol/B2: 2.67522	Sterimol/B3: 2.96403
Sterimol/B4: 7.26663	Sterimol/L: 12.0285

Surface and Volume Properties
Accessible surface: 394.386	Positive charged surface: 307.426	Negative charged surface: 86.9605	Volume: 180.875
Hydrophobic surface: 162.977	Hydrophilic surface: 231.409

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.