MMsINC Database Search


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MMsINC code: MMs02287159

Type: Neutral
Formula: C₈H₁₇NO₂

SMILES:

O(CCCC)C(=O)NC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.4853 kcal/mol

Physical Properties
Molecular Weight: 159.229 g/mol	logS: -1.53855	SlogP: 1.9211	Reactive groups: 0

Topological Properties
Globularity: 0.0448616	Sterimol/B1: 2.80026	Sterimol/B2: 3.14045	Sterimol/B3: 3.21878
Sterimol/B4: 3.76331	Sterimol/L: 14.4209

Surface and Volume Properties
Accessible surface: 410.36	Positive charged surface: 311.013	Negative charged surface: 99.3468	Volume: 175.5
Hydrophobic surface: 289.137	Hydrophilic surface: 121.223

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.