MMsINC Database Search


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MMsINC code: MMs01744714

Type: Neutral
Formula: C₁₇H₂₃NO₂

SMILES:

O1CCC(CC1C(C)C)(CC#N)c1ccccc1OC

InChI:

InChI=1/C17H23NO2/c1-13(2)16-12-17(8-10-18,9-11-20-16)14-6-4-5-7-15(14)19-3/h4-7,13,16H,8-9,11-12H2,1-3H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7626 kcal/mol

Physical Properties
Molecular Weight: 273.376 g/mol	logS: -2.90447	SlogP: 3.68168	Reactive groups: 0

Topological Properties
Globularity: 0.430568	Sterimol/B1: 3.39275	Sterimol/B2: 5.03704	Sterimol/B3: 5.24011
Sterimol/B4: 5.70875	Sterimol/L: 11.9963

Surface and Volume Properties
Accessible surface: 489.262	Positive charged surface: 352.247	Negative charged surface: 137.015	Volume: 286
Hydrophobic surface: 385.611	Hydrophilic surface: 103.651

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.