MMsINC Database Search


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MMsINC code: MMs02442997

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5573 kcal/mol

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

Topological Properties
Globularity: 0.146636	Sterimol/B1: 2.65542	Sterimol/B2: 3.40004	Sterimol/B3: 3.89838
Sterimol/B4: 4.55649	Sterimol/L: 9.61798

Surface and Volume Properties
Accessible surface: 345.856	Positive charged surface: 278.901	Negative charged surface: 66.955	Volume: 147.5
Hydrophobic surface: 136.127	Hydrophilic surface: 209.729

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

MMs02442998
NCID-ZINC05120776