MMsINC Database Search


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MMsINC code: MMs02865757

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6352 kcal/mol

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

Topological Properties
Globularity: 0.110609	Sterimol/B1: 3.1423	Sterimol/B2: 3.21601	Sterimol/B3: 3.61264
Sterimol/B4: 3.78693	Sterimol/L: 12.9934

Surface and Volume Properties
Accessible surface: 379.948	Positive charged surface: 270.801	Negative charged surface: 109.147	Volume: 173
Hydrophobic surface: 209.986	Hydrophilic surface: 169.962

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.