MMsINC Database Search


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MMsINC code: MMs02496932

Type: Neutral
Formula: C₆H₁₃NO₄

SMILES:

OC1C(O)C(NC1CO)CO

InChI:

InChI=1/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4-,5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9179 kcal/mol

Physical Properties
Molecular Weight: 163.173 g/mol	logS: 1.30384	SlogP: -2.9668	Reactive groups: 0

Topological Properties
Globularity: 0.173085	Sterimol/B1: 2.72371	Sterimol/B2: 3.00871	Sterimol/B3: 3.26325
Sterimol/B4: 5.40316	Sterimol/L: 9.43694

Surface and Volume Properties
Accessible surface: 345.133	Positive charged surface: 273.114	Negative charged surface: 72.0194	Volume: 149
Hydrophobic surface: 140.481	Hydrophilic surface: 204.652

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02496933
NCID-ZINC05766623