MMsINC Database Search


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MMsINC code: MMs01790892

Type: Neutral
Formula: C₇H₁₅NO₂

SMILES:

OC(=O)CC(N)CCCC

InChI:

InChI=1/C7H15NO2/c1-2-3-4-6(8)5-7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.42059 kcal/mol

Physical Properties
Molecular Weight: 145.202 g/mol	logS: -0.71908	SlogP: 0.9786	Reactive groups: 0

Topological Properties
Globularity: 0.073293	Sterimol/B1: 2.56337	Sterimol/B2: 3.15872	Sterimol/B3: 3.16313
Sterimol/B4: 3.41299	Sterimol/L: 13.1308

Surface and Volume Properties
Accessible surface: 360.519	Positive charged surface: 267.294	Negative charged surface: 93.2247	Volume: 153.875
Hydrophobic surface: 201.553	Hydrophilic surface: 158.966

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.