MMsINC Database Search


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MMsINC code: MMs00823181

Type: Neutral
Formula: C₁₁H₂₃NO₂

SMILES:

O(C(C)C)CC(O)CN1CCCCC1

InChI:

InChI=1/C11H23NO2/c1-10(2)14-9-11(13)8-12-6-4-3-5-7-12/h10-11,13H,3-9H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5386 kcal/mol

Physical Properties
Molecular Weight: 201.31 g/mol	logS: -0.8371	SlogP: 1.2582	Reactive groups: 0

Topological Properties
Globularity: 0.0575008	Sterimol/B1: 2.58491	Sterimol/B2: 2.88381	Sterimol/B3: 3.5511
Sterimol/B4: 5.16536	Sterimol/L: 14.5281

Surface and Volume Properties
Accessible surface: 462.464	Positive charged surface: 372.202	Negative charged surface: 90.2626	Volume: 223.375
Hydrophobic surface: 373.426	Hydrophilic surface: 89.038

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00823182
CHEMBRIDGE-ZINC04991168