MMsINC Database Search


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MMsINC code: MMs02867942

Type: Neutral
Formula: C₁₆H₂₄O₃

SMILES:

O(C(=O)CCCCC)c1cc(C(C)(C)C)c(O)cc1

InChI:

InChI=1/C16H24O3/c1-5-6-7-8-15(18)19-12-9-10-14(17)13(11-12)16(2,3)4/h9-11,17H,5-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1854 kcal/mol

Physical Properties
Molecular Weight: 264.365 g/mol	logS: -4.83001	SlogP: 4.1754	Reactive groups: 0

Topological Properties
Globularity: 0.0487256	Sterimol/B1: 3.31252	Sterimol/B2: 3.54313	Sterimol/B3: 3.80208
Sterimol/B4: 5.68504	Sterimol/L: 17.2151

Surface and Volume Properties
Accessible surface: 551.226	Positive charged surface: 384.797	Negative charged surface: 166.429	Volume: 281.625
Hydrophobic surface: 414.386	Hydrophilic surface: 136.84

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.