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MMsINC code: MMs02997447

Type: Neutral
Formula: C₂₀H₃₂O₃

SMILES:

O(CCCC(O)=O)c1cc(ccc1CC(C)(C)C)CC(C)(C)C

InChI:

InChI=1/C20H32O3/c1-19(2,3)13-15-9-10-16(14-20(4,5)6)17(12-15)23-11-7-8-18(21)22/h9-10,12H,7-8,11,13-14H2,1-6H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.462 kcal/mol

Physical Properties
Molecular Weight: 320.473 g/mol	logS: -6.27094	SlogP: 5.10734	Reactive groups: 0

Topological Properties
Globularity: 0.117763	Sterimol/B1: 2.49728	Sterimol/B2: 4.66182	Sterimol/B3: 4.67607
Sterimol/B4: 8.33484	Sterimol/L: 14.8051

Surface and Volume Properties
Accessible surface: 605.733	Positive charged surface: 409.104	Negative charged surface: 196.629	Volume: 349
Hydrophobic surface: 409.051	Hydrophilic surface: 196.682

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02997448
PUBCHEM-ZINC03124340