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MMsINC code: MMs02447696

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0358 kcal/mol

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

Topological Properties
Globularity: 0.148208	Sterimol/B1: 2.56778	Sterimol/B2: 2.89517	Sterimol/B3: 3.54778
Sterimol/B4: 6.94066	Sterimol/L: 11.5515

Surface and Volume Properties
Accessible surface: 376.565	Positive charged surface: 281.463	Negative charged surface: 95.1018	Volume: 181.375
Hydrophobic surface: 142.666	Hydrophilic surface: 233.899

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

MMs02447697
NCID-ZINC05201819