MMsINC Database Search


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MMsINC code: MMs01267004

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O(C(=O)C(n1c(ccc1C)C)Cc1ccccc1)C

InChI:

InChI=1/C16H19NO2/c1-12-9-10-13(2)17(12)15(16(18)19-3)11-14-7-5-4-6-8-14/h4-10,15H,11H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0146 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -2.58643	SlogP: 3.15721	Reactive groups: 0

Topological Properties
Globularity: 0.199852	Sterimol/B1: 2.36955	Sterimol/B2: 3.00035	Sterimol/B3: 5.29565
Sterimol/B4: 6.92324	Sterimol/L: 13.4611

Surface and Volume Properties
Accessible surface: 486.935	Positive charged surface: 308.394	Negative charged surface: 178.541	Volume: 268.625
Hydrophobic surface: 459.852	Hydrophilic surface: 27.083

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.