MMsINC Database Search


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MMsINC code: MMs00049601

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)=34.3843 kcal/mol

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

Topological Properties
Globularity: 0.207277	Sterimol/B1: 2.05316	Sterimol/B2: 3.23342	Sterimol/B3: 3.27347
Sterimol/B4: 5.70566	Sterimol/L: 10.0458

Surface and Volume Properties
Accessible surface: 324.039	Positive charged surface: 221.528	Negative charged surface: 102.511	Volume: 142
Hydrophobic surface: 113.656	Hydrophilic surface: 210.383

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.