MMsINC Database Search


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MMsINC code: MMs02301768

Type: Neutral
Formula: C₈H₁₇NO₂

SMILES:

OC(=O)C(N)(CCCCC)C

InChI:

InChI=1/C8H17NO2/c1-3-4-5-6-8(2,9)7(10)11/h3-6,9H2,1-2H3,(H,10,11)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9166 kcal/mol

Physical Properties
Molecular Weight: 159.229 g/mol	logS: -1.67959	SlogP: 1.3687	Reactive groups: 0

Topological Properties
Globularity: 0.108167	Sterimol/B1: 3.1639	Sterimol/B2: 3.24744	Sterimol/B3: 3.55037
Sterimol/B4: 3.78066	Sterimol/L: 12.9575

Surface and Volume Properties
Accessible surface: 383.551	Positive charged surface: 280.129	Negative charged surface: 103.422	Volume: 174.625
Hydrophobic surface: 213.892	Hydrophilic surface: 169.659

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.