MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02860900

Type: Neutral
Formula: C₆H₁₃NO₃

SMILES:

OC(=O)C(N)CCCCO

InChI:

InChI=1/C6H13NO3/c7-5(6(9)10)3-1-2-4-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8508 kcal/mol

Physical Properties
Molecular Weight: 147.174 g/mol	logS: 0.31949	SlogP: -0.4391	Reactive groups: 0

Topological Properties
Globularity: 0.0774942	Sterimol/B1: 2.65969	Sterimol/B2: 3.20506	Sterimol/B3: 3.51055
Sterimol/B4: 3.51236	Sterimol/L: 12.0649

Surface and Volume Properties
Accessible surface: 353.023	Positive charged surface: 263.518	Negative charged surface: 89.505	Volume: 145.75
Hydrophobic surface: 154.186	Hydrophilic surface: 198.837

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.