MMsINC Database Search


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MMsINC code: MMs02278024

Type: Neutral
Formula: C₁₆H₂₄O₂

SMILES:

O(C(=O)c1ccc(cc1)C(C)C)C(CC(C)C)C

InChI:

InChI=1/C16H24O2/c1-11(2)10-13(5)18-16(17)15-8-6-14(7-9-15)12(3)4/h6-9,11-13H,10H2,1-5H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4817 kcal/mol

Physical Properties
Molecular Weight: 248.366 g/mol	logS: -5.1576	SlogP: 4.4014	Reactive groups: 0

Topological Properties
Globularity: 0.091001	Sterimol/B1: 2.12564	Sterimol/B2: 3.83018	Sterimol/B3: 5.10388
Sterimol/B4: 5.59546	Sterimol/L: 15.0462

Surface and Volume Properties
Accessible surface: 538.455	Positive charged surface: 356.624	Negative charged surface: 181.831	Volume: 277.75
Hydrophobic surface: 411.13	Hydrophilic surface: 127.325

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.