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MMsINC code: MMs01867623

Type: Neutral
Formula: C₁₇H₂₆O₃

SMILES:

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

InChI:

InChI=1/C17H26O3/c1-12(2)5-6-15(11-17(18)19)14-7-9-16(10-8-14)20-13(3)4/h7-10,12-13,15H,5-6,11H2,1-4H3,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0389 kcal/mol

Physical Properties
Molecular Weight: 278.392 g/mol	logS: -4.57857	SlogP: 4.4683	Reactive groups: 0

Topological Properties
Globularity: 0.0737417	Sterimol/B1: 2.71671	Sterimol/B2: 2.90161	Sterimol/B3: 4.60537
Sterimol/B4: 7.85356	Sterimol/L: 16.3777

Surface and Volume Properties
Accessible surface: 565.55	Positive charged surface: 388.92	Negative charged surface: 176.63	Volume: 300
Hydrophobic surface: 393.048	Hydrophilic surface: 172.502

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01867624
IBS-ZINC02448287