MMsINC Database Search


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MMsINC code: MMs00023053

Type: Neutral
Formula: C₁₀H₂₁NO₃

SMILES:

O(C(C)(C)C)C(=O)NCCCCCO

InChI:

InChI=1/C10H21NO3/c1-10(2,3)14-9(13)11-7-5-4-6-8-12/h12H,4-8H2,1-3H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.48822 kcal/mol

Physical Properties
Molecular Weight: 203.282 g/mol	logS: -1.22433	SlogP: 1.6737	Reactive groups: 0

Topological Properties
Globularity: 0.0464591	Sterimol/B1: 2.23414	Sterimol/B2: 2.37472	Sterimol/B3: 4.0325
Sterimol/B4: 4.87451	Sterimol/L: 16.6729

Surface and Volume Properties
Accessible surface: 471.735	Positive charged surface: 361.603	Negative charged surface: 110.132	Volume: 219.875
Hydrophobic surface: 314.226	Hydrophilic surface: 157.509

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.