MMsINC Database Search


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MMsINC code: MMs00838354

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

O1CCCN(C(=O)C)C1c1ccccc1

InChI:

InChI=1/C12H15NO2/c1-10(14)13-8-5-9-15-12(13)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0126 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -1.80636	SlogP: 2.0495	Reactive groups: 0

Topological Properties
Globularity: 0.190488	Sterimol/B1: 2.31594	Sterimol/B2: 3.48892	Sterimol/B3: 4.12178
Sterimol/B4: 7.19492	Sterimol/L: 11.8879

Surface and Volume Properties
Accessible surface: 406.13	Positive charged surface: 286.577	Negative charged surface: 119.553	Volume: 205.5
Hydrophobic surface: 383.61	Hydrophilic surface: 22.52

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.