MMsINC Database Search


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MMsINC code: MMs00737811

Type: Neutral
Formula: C₈H₁₇NO₂

SMILES:

OC(=O)CCC(N)CCCC

InChI:

InChI=1/C8H17NO2/c1-2-3-4-7(9)5-6-8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.64934 kcal/mol

Physical Properties
Molecular Weight: 159.229 g/mol	logS: -0.92085	SlogP: 1.3687	Reactive groups: 0

Topological Properties
Globularity: 0.0579353	Sterimol/B1: 2.67996	Sterimol/B2: 3.12645	Sterimol/B3: 3.34242
Sterimol/B4: 3.50361	Sterimol/L: 14.375

Surface and Volume Properties
Accessible surface: 393.766	Positive charged surface: 293.772	Negative charged surface: 99.994	Volume: 171.875
Hydrophobic surface: 224.979	Hydrophilic surface: 168.787

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.