MMsINC Database Search


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MMsINC code: MMs01684262

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O(C)c1ccc(cc1)CNCC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4431 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -1.67199	SlogP: 2.2372	Reactive groups: 0

Topological Properties
Globularity: 0.0661195	Sterimol/B1: 2.39144	Sterimol/B2: 2.84891	Sterimol/B3: 3.79038
Sterimol/B4: 4.91609	Sterimol/L: 14.6842

Surface and Volume Properties
Accessible surface: 429.44	Positive charged surface: 297.58	Negative charged surface: 131.86	Volume: 196.625
Hydrophobic surface: 335.933	Hydrophilic surface: 93.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01684263
ENAMINE-ZINC06603006