MMsINC Database Search


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MMsINC code: MMs02228640

Type: Neutral
Formula: C₁₁H₁₇NO

SMILES:

OCCCC(N)Cc1ccccc1

InChI:

InChI=1/C11H17NO/c12-11(7-4-8-13)9-10-5-2-1-3-6-10/h1-3,5-6,11,13H,4,7-9,12H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2068 kcal/mol

Physical Properties
Molecular Weight: 179.263 g/mol	logS: -1.31227	SlogP: 1.32887	Reactive groups: 0

Topological Properties
Globularity: 0.068838	Sterimol/B1: 2.31606	Sterimol/B2: 3.6046	Sterimol/B3: 3.63275
Sterimol/B4: 3.82386	Sterimol/L: 14.4673

Surface and Volume Properties
Accessible surface: 419.432	Positive charged surface: 292.313	Negative charged surface: 127.119	Volume: 198.25
Hydrophobic surface: 327.2	Hydrophilic surface: 92.232

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02228641
NCID-ZINC01567609