MMsINC Database Search


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MMsINC code: MMs03695417

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(C(N)CCC)c1ccccc1

InChI:

InChI=1/C11H15NO/c1-2-6-10(12)11(13)9-7-4-3-5-8-9/h3-5,7-8,10H,2,6,12H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5698 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -2.42535	SlogP: 1.9967	Reactive groups: 0

Topological Properties
Globularity: 0.093349	Sterimol/B1: 2.3923	Sterimol/B2: 2.58025	Sterimol/B3: 3.64351
Sterimol/B4: 5.67142	Sterimol/L: 12.3125

Surface and Volume Properties
Accessible surface: 404.199	Positive charged surface: 253.598	Negative charged surface: 150.601	Volume: 192.75
Hydrophobic surface: 299.975	Hydrophilic surface: 104.224

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03695418
PUBCHEM-ZINC06381184