MMsINC Database Search


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MMsINC code: MMs02231197

Type: Neutral
Formula: C₁₁H₂₃NO₂

SMILES:

OC(=O)C(N)CCC(CC(C)(C)C)C

InChI:

InChI=1/C11H23NO2/c1-8(7-11(2,3)4)5-6-9(12)10(13)14/h8-9H,5-7,12H2,1-4H3,(H,13,14)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1631 kcal/mol

Physical Properties
Molecular Weight: 201.31 g/mol	logS: -3.41326	SlogP: 2.2508	Reactive groups: 0

Topological Properties
Globularity: 0.12535	Sterimol/B1: 2.28648	Sterimol/B2: 2.47661	Sterimol/B3: 4.6869
Sterimol/B4: 4.69826	Sterimol/L: 13.4427

Surface and Volume Properties
Accessible surface: 441.251	Positive charged surface: 310.14	Negative charged surface: 131.111	Volume: 222.375
Hydrophobic surface: 231.774	Hydrophilic surface: 209.477

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.