MMsINC Database Search


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MMsINC code: MMs02231473

Type: Neutral
Formula: C₅H₁₁NO₃

SMILES:

OC(=O)C(N)CCCO

InChI:

InChI=1/C5H11NO3/c6-4(5(8)9)2-1-3-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2088 kcal/mol

Physical Properties
Molecular Weight: 133.147 g/mol	logS: 0.52126	SlogP: -0.8292	Reactive groups: 0

Topological Properties
Globularity: 0.101532	Sterimol/B1: 2.57526	Sterimol/B2: 3.17339	Sterimol/B3: 3.44736
Sterimol/B4: 3.62705	Sterimol/L: 10.7681

Surface and Volume Properties
Accessible surface: 323.862	Positive charged surface: 236.475	Negative charged surface: 87.3864	Volume: 127.125
Hydrophobic surface: 123.671	Hydrophilic surface: 200.191

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.