MMsINC Database Search


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MMsINC code: MMs02248945

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)=15.6302 kcal/mol

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

Topological Properties
Globularity: 0.112933	Sterimol/B1: 2.53103	Sterimol/B2: 2.8333	Sterimol/B3: 3.38598
Sterimol/B4: 5.97326	Sterimol/L: 11.9853

Surface and Volume Properties
Accessible surface: 386.408	Positive charged surface: 279.372	Negative charged surface: 107.036	Volume: 174.75
Hydrophobic surface: 260.967	Hydrophilic surface: 125.441

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.