MMsINC Database Search


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MMsINC code: MMs01995294

Type: Neutral
Formula: C₁₇H₂₆N₂O₃

SMILES:

OC(=O)C(NCCCCCC)CC(=O)Nc1ccccc1C

InChI:

InChI=1/C17H26N2O3/c1-3-4-5-8-11-18-15(17(21)22)12-16(20)19-14-10-7-6-9-13(14)2/h6-7,9-10,15,18H,3-5,8,11-12H2,1-2H3,(H,19,20)(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.075 kcal/mol

Physical Properties
Molecular Weight: 306.406 g/mol	logS: -3.46678	SlogP: 2.94672	Reactive groups: 0

Topological Properties
Globularity: 0.0649015	Sterimol/B1: 3.35311	Sterimol/B2: 3.36601	Sterimol/B3: 4.58876
Sterimol/B4: 9.36341	Sterimol/L: 17.2058

Surface and Volume Properties
Accessible surface: 614.81	Positive charged surface: 431.55	Negative charged surface: 183.261	Volume: 317.625
Hydrophobic surface: 473.991	Hydrophilic surface: 140.819

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.