MMsINC Database Search


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MMsINC code: MMs02392826

Type: Neutral
Formula: C₈H₁₃NO₆

SMILES:

O1COC2C(OCOC2CO)C1C(=O)N

InChI:

InChI=1/C8H13NO6/c9-8(11)7-6-5(13-3-15-7)4(1-10)12-2-14-6/h4-7,10H,1-3H2,(H2,9,11)/t4-,5-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0722 kcal/mol

Physical Properties
Molecular Weight: 219.193 g/mol	logS: 0.0542	SlogP: -2.053	Reactive groups: 0

Topological Properties
Globularity: 0.293468	Sterimol/B1: 2.20062	Sterimol/B2: 3.26594	Sterimol/B3: 4.8123
Sterimol/B4: 5.21584	Sterimol/L: 10.3246

Surface and Volume Properties
Accessible surface: 376.177	Positive charged surface: 285.114	Negative charged surface: 91.0632	Volume: 178.625
Hydrophobic surface: 141.887	Hydrophilic surface: 234.29

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.