MMsINC Database Search


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MMsINC code: MMs03201976

Type: Neutral
Formula: C₅H₁₂N₂O₃

SMILES:

OC(=O)C(N)CCCNO

InChI:

InChI=1/C5H12N2O3/c6-4(5(8)9)2-1-3-7-10/h4,7,10H,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)=33.1916 kcal/mol

Physical Properties
Molecular Weight: 148.162 g/mol	logS: 0.82397	SlogP: -0.8427	Reactive groups: 0

Topological Properties
Globularity: 0.0734943	Sterimol/B1: 2.59986	Sterimol/B2: 3.17968	Sterimol/B3: 3.40935
Sterimol/B4: 3.5741	Sterimol/L: 12.0958

Surface and Volume Properties
Accessible surface: 346.895	Positive charged surface: 242.192	Negative charged surface: 104.703	Volume: 139.625
Hydrophobic surface: 110.231	Hydrophilic surface: 236.664

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.