MMsINC Database Search


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MMsINC code: MMs00595527

Type: Neutral
Formula: C₁₆H₂₁NO₂

SMILES:

O=C1CC(CC(Nc2cc(ccc2)C(O)C)=C1)(C)C

InChI:

InChI=1/C16H21NO2/c1-11(18)12-5-4-6-13(7-12)17-14-8-15(19)10-16(2,3)9-14/h4-8,11,17-18H,9-10H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4175 kcal/mol

Physical Properties
Molecular Weight: 259.349 g/mol	logS: -3.32718	SlogP: 3.5203	Reactive groups: 1

Topological Properties
Globularity: 0.144481	Sterimol/B1: 2.46812	Sterimol/B2: 3.22511	Sterimol/B3: 5.11397
Sterimol/B4: 7.28279	Sterimol/L: 12.6436

Surface and Volume Properties
Accessible surface: 500.687	Positive charged surface: 318.459	Negative charged surface: 182.228	Volume: 269
Hydrophobic surface: 336.983	Hydrophilic surface: 163.704

Pharmacophoric Properties
Hydrogen bond donors: 2	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.