MMsINC Database Search


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MMsINC code: MMs00490209

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O(CC(C)C)c1cc2c3c([nH]c2cc1)C(=O)CCC3

InChI:

InChI=1/C16H19NO2/c1-10(2)9-19-11-6-7-14-13(8-11)12-4-3-5-15(18)16(12)17-14/h6-8,10,17H,3-5,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9336 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -3.1813	SlogP: 3.72167	Reactive groups: 0

Topological Properties
Globularity: 0.0277974	Sterimol/B1: 2.48021	Sterimol/B2: 3.64447	Sterimol/B3: 4.26632
Sterimol/B4: 4.60209	Sterimol/L: 16.3148

Surface and Volume Properties
Accessible surface: 501.368	Positive charged surface: 336.234	Negative charged surface: 160.388	Volume: 262.875
Hydrophobic surface: 385.171	Hydrophilic surface: 116.197

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.