MMsINC Database Search


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MMsINC code: MMs02353182

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)=50.3812 kcal/mol

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

Topological Properties
Globularity: 0.253987	Sterimol/B1: 2.21185	Sterimol/B2: 3.50085	Sterimol/B3: 4.51182
Sterimol/B4: 5.78863	Sterimol/L: 10.6747

Surface and Volume Properties
Accessible surface: 385.568	Positive charged surface: 301.301	Negative charged surface: 84.2671	Volume: 180.75
Hydrophobic surface: 157.476	Hydrophilic surface: 228.092

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.