MMsINC Database Search


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MMsINC code: MMs02677441

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

O(C)c1ccc(cc1)C(=O)NC1CC(CCC1)C

InChI:

InChI=1/C15H21NO2/c1-11-4-3-5-13(10-11)16-15(17)12-6-8-14(18-2)9-7-12/h6-9,11,13H,3-5,10H2,1-2H3,(H,16,17)/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0749 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -3.56775	SlogP: 3.0037	Reactive groups: 0

Topological Properties
Globularity: 0.0484129	Sterimol/B1: 2.10671	Sterimol/B2: 2.37586	Sterimol/B3: 4.0327
Sterimol/B4: 6.08015	Sterimol/L: 16.3383

Surface and Volume Properties
Accessible surface: 504.795	Positive charged surface: 364.074	Negative charged surface: 140.721	Volume: 258.5
Hydrophobic surface: 436.672	Hydrophilic surface: 68.123

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

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.