MMsINC Database Search


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MMsINC code: MMs03236865

Type: Neutral
Formula: C₁₅H₂₃NO₂

SMILES:

OC(C(CNC(=O)c1ccccc1)C)CCCC

InChI:

InChI=1/C15H23NO2/c1-3-4-10-14(17)12(2)11-16-15(18)13-8-6-5-7-9-13/h5-9,12,14,17H,3-4,10-11H2,1-2H3,(H,16,18)/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4825 kcal/mol

Physical Properties
Molecular Weight: 249.354 g/mol	logS: -3.29143	SlogP: 2.6036	Reactive groups: 0

Topological Properties
Globularity: 0.0321024	Sterimol/B1: 2.42123	Sterimol/B2: 4.06139	Sterimol/B3: 4.06354
Sterimol/B4: 4.14797	Sterimol/L: 18.3351

Surface and Volume Properties
Accessible surface: 532.125	Positive charged surface: 350.533	Negative charged surface: 181.592	Volume: 268.75
Hydrophobic surface: 421.114	Hydrophilic surface: 111.011

Pharmacophoric Properties
Hydrogen bond donors: 2	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.