MMsINC Database Search


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MMsINC code: MMs00572449

Type: Neutral
Formula: C₁₇H₂₁NO₃

SMILES:

o1c(ccc1C(=O)NCCOc1ccccc1)CC(C)C

InChI:

InChI=1/C17H21NO3/c1-13(2)12-15-8-9-16(21-15)17(19)18-10-11-20-14-6-4-3-5-7-14/h3-9,13H,10-12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1851 kcal/mol

Physical Properties
Molecular Weight: 287.359 g/mol	logS: -4.6729	SlogP: 3.28687	Reactive groups: 0

Topological Properties
Globularity: 0.0518194	Sterimol/B1: 2.18035	Sterimol/B2: 2.85105	Sterimol/B3: 3.95844
Sterimol/B4: 8.48908	Sterimol/L: 15.6497

Surface and Volume Properties
Accessible surface: 582.355	Positive charged surface: 387.743	Negative charged surface: 194.612	Volume: 292.375
Hydrophobic surface: 485.833	Hydrophilic surface: 96.522

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

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.