MMsINC Database Search


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MMsINC code: MMs02495629

Type: Neutral
Formula: C₆H₁₃NO₃

SMILES:

OC(C(C(N)C(O)=O)C)C

InChI:

InChI=1/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3728 kcal/mol

Physical Properties
Molecular Weight: 147.174 g/mol	logS: 0.19405	SlogP: -0.5848	Reactive groups: 0

Topological Properties
Globularity: 0.349866	Sterimol/B1: 2.18633	Sterimol/B2: 2.25458	Sterimol/B3: 4.1783
Sterimol/B4: 5.43619	Sterimol/L: 9.10649

Surface and Volume Properties
Accessible surface: 323.075	Positive charged surface: 221.125	Negative charged surface: 101.95	Volume: 141.5
Hydrophobic surface: 112.685	Hydrophilic surface: 210.39

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.