MMsINC Database Search


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MMsINC code: MMs03039528

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C(=O)C(N)c1ccc(cc1)CC)CC

InChI:

InChI=1/C12H17NO2/c1-3-9-5-7-10(8-6-9)11(13)12(14)15-4-2/h5-8,11H,3-4,13H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2775 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.77432	SlogP: 1.90737	Reactive groups: 0

Topological Properties
Globularity: 0.0933562	Sterimol/B1: 3.47646	Sterimol/B2: 3.47829	Sterimol/B3: 3.80779
Sterimol/B4: 5.38515	Sterimol/L: 14.1141

Surface and Volume Properties
Accessible surface: 458.721	Positive charged surface: 311.002	Negative charged surface: 147.719	Volume: 218.875
Hydrophobic surface: 328.85	Hydrophilic surface: 129.871

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: no related molecules available.