MMsINC Database Search


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MMsINC code: MMs02865002

Type: Neutral
Formula: C₁₆H₂₄O₂

SMILES:

O(C(=O)c1ccc(cc1)C(C)C)C(CCCC)C

InChI:

InChI=1/C16H24O2/c1-5-6-7-13(4)18-16(17)15-10-8-14(9-11-15)12(2)3/h8-13H,5-7H2,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2254 kcal/mol

Physical Properties
Molecular Weight: 248.366 g/mol	logS: -5.1576	SlogP: 4.5455	Reactive groups: 0

Topological Properties
Globularity: 0.0740569	Sterimol/B1: 2.19523	Sterimol/B2: 3.35176	Sterimol/B3: 3.9433
Sterimol/B4: 8.13741	Sterimol/L: 15.2245

Surface and Volume Properties
Accessible surface: 548.099	Positive charged surface: 376.338	Negative charged surface: 171.76	Volume: 276.75
Hydrophobic surface: 433.919	Hydrophilic surface: 114.18

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.