MMsINC Database Search


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MMsINC code: MMs03304705

Type: Neutral
Formula: C₁₁H₂₅NO

SMILES:

OCC(NC(CCCCC)C)(C)C

InChI:

InChI=1/C11H25NO/c1-5-6-7-8-10(2)12-11(3,4)9-13/h10,12-13H,5-9H2,1-4H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9372 kcal/mol

Physical Properties
Molecular Weight: 187.327 g/mol	logS: -2.21121	SlogP: 2.3157	Reactive groups: 0

Topological Properties
Globularity: 0.11449	Sterimol/B1: 3.31679	Sterimol/B2: 3.48271	Sterimol/B3: 3.78687
Sterimol/B4: 5.42387	Sterimol/L: 12.705

Surface and Volume Properties
Accessible surface: 444.622	Positive charged surface: 342.243	Negative charged surface: 102.379	Volume: 224.25
Hydrophobic surface: 314.46	Hydrophilic surface: 130.162

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

MMs03304706
PUBCHEM-ZINC05551155