MMsINC Database Search


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MMsINC code: MMs02442995

Type: Neutral
Formula: C₆H₁₃NO₄

SMILES:

O1C(CN)C(O)C(O)C1CO

InChI:

InChI=1/C6H13NO4/c7-1-3-5(9)6(10)4(2-8)11-3/h3-6,8-10H,1-2,7H2/t3-,4+,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4526 kcal/mol

Physical Properties
Molecular Weight: 163.173 g/mol	logS: 1.03424	SlogP: -2.5734	Reactive groups: 0

Topological Properties
Globularity: 0.147711	Sterimol/B1: 2.52584	Sterimol/B2: 3.553	Sterimol/B3: 3.62171
Sterimol/B4: 4.96782	Sterimol/L: 9.75192

Surface and Volume Properties
Accessible surface: 350.64	Positive charged surface: 276.465	Negative charged surface: 74.175	Volume: 148.75
Hydrophobic surface: 137.614	Hydrophilic surface: 213.026

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02442996
NCID-ZINC05120775