MMsINC Database Search


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MMsINC code: MMs03005597

Type: Neutral
Formula: C₁₁H₂₃NO₂

SMILES:

OC(=O)CCCCCCCC(N)CC

InChI:

InChI=1/C11H23NO2/c1-2-10(12)8-6-4-3-5-7-9-11(13)14/h10H,2-9,12H2,1H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.66323 kcal/mol

Physical Properties
Molecular Weight: 201.31 g/mol	logS: -1.83961	SlogP: 2.539	Reactive groups: 0

Topological Properties
Globularity: 0.0318983	Sterimol/B1: 2.5301	Sterimol/B2: 3.15134	Sterimol/B3: 3.2589
Sterimol/B4: 3.43872	Sterimol/L: 18.107

Surface and Volume Properties
Accessible surface: 486.344	Positive charged surface: 376.812	Negative charged surface: 109.532	Volume: 226.625
Hydrophobic surface: 316.674	Hydrophilic surface: 169.67

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.