MMsINC Database Search


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MMsINC code: MMs00471172

Type: Neutral
Formula: C₁₈H₂₃NO₂

SMILES:

O(C(=O)CC1C(C1(C)C)c1c2c([nH]c1C)cccc2)CC

InChI:

InChI=1/C18H23NO2/c1-5-21-15(20)10-13-17(18(13,3)4)16-11(2)19-14-9-7-6-8-12(14)16/h6-9,13,17,19H,5,10H2,1-4H3/t13-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3331 kcal/mol

Physical Properties
Molecular Weight: 285.387 g/mol	logS: -4.28589	SlogP: 4.16912	Reactive groups: 1

Topological Properties
Globularity: 0.183198	Sterimol/B1: 2.4874	Sterimol/B2: 3.37839	Sterimol/B3: 6.1562
Sterimol/B4: 6.87845	Sterimol/L: 15.323

Surface and Volume Properties
Accessible surface: 549.259	Positive charged surface: 364.604	Negative charged surface: 181.889	Volume: 298.75
Hydrophobic surface: 463.92	Hydrophilic surface: 85.339

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.