MMsINC Database Search


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MMsINC code: MMs03525382

Type: Neutral
Formula: C₆H₁₁NO₄

SMILES:

OC1C(O)C(O)C2NC2C1O

InChI:

InChI=1/C6H11NO4/c8-3-1-2(7-1)4(9)6(11)5(3)10/h1-11H/t1-,2+,3-,4-,5+,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7279 kcal/mol

Physical Properties
Molecular Weight: 161.157 g/mol	logS: 1.155	SlogP: -3.216	Reactive groups: 1

Topological Properties
Globularity: 0.223671	Sterimol/B1: 2.35827	Sterimol/B2: 2.91124	Sterimol/B3: 3.05575
Sterimol/B4: 5.90702	Sterimol/L: 9.19187

Surface and Volume Properties
Accessible surface: 312.778	Positive charged surface: 208.299	Negative charged surface: 104.479	Volume: 139.75
Hydrophobic surface: 113.245	Hydrophilic surface: 199.533

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.