MMsINC Database Search


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MMsINC code: MMs02313423

Type: Neutral
Formula: C₈H₁₇NO₂

SMILES:

O(C(C)C)C(=O)NCCCC

InChI:

InChI=1/C8H17NO2/c1-4-5-6-9-8(10)11-7(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)=-12.7057 kcal/mol

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

Topological Properties
Globularity: 0.0469759	Sterimol/B1: 2.80791	Sterimol/B2: 3.23929	Sterimol/B3: 3.2723
Sterimol/B4: 3.70371	Sterimol/L: 14.3889

Surface and Volume Properties
Accessible surface: 410.991	Positive charged surface: 308.701	Negative charged surface: 102.29	Volume: 174.5
Hydrophobic surface: 285.378	Hydrophilic surface: 125.613

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.