MMsINC Database Search


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MMsINC code: MMs02248946

Type: Neutral
Formula: C₈H₁₇NO₂

SMILES:

OC(C(NC(=O)CC)C)CC

InChI:

InChI=1/C8H17NO2/c1-4-7(10)6(3)9-8(11)5-2/h6-7,10H,4-5H2,1-3H3,(H,9,11)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5381 kcal/mol

Physical Properties
Molecular Weight: 159.229 g/mol	logS: -0.62589	SlogP: 0.672	Reactive groups: 0

Topological Properties
Globularity: 0.0920508	Sterimol/B1: 2.51066	Sterimol/B2: 2.89307	Sterimol/B3: 3.60168
Sterimol/B4: 4.73423	Sterimol/L: 13.2672

Surface and Volume Properties
Accessible surface: 385.883	Positive charged surface: 277.645	Negative charged surface: 108.238	Volume: 172.875
Hydrophobic surface: 251.016	Hydrophilic surface: 134.867

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.