MMsINC Database Search


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MMsINC code: MMs00006460

Type: Neutral
Formula: C₈H₁₇NO₂

SMILES:

OC(=O)CC(N)C(CC)CC

InChI:

InChI=1/C8H17NO2/c1-3-6(4-2)7(9)5-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2223 kcal/mol

Physical Properties
Molecular Weight: 159.229 g/mol	logS: -0.92085	SlogP: 1.2246	Reactive groups: 0

Topological Properties
Globularity: 0.181228	Sterimol/B1: 2.51219	Sterimol/B2: 2.87187	Sterimol/B3: 3.82167
Sterimol/B4: 6.41383	Sterimol/L: 10.9907

Surface and Volume Properties
Accessible surface: 363.953	Positive charged surface: 255.744	Negative charged surface: 108.208	Volume: 171.125
Hydrophobic surface: 192.72	Hydrophilic surface: 171.233

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.