MMsINC Database Search


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MMsINC code: MMs00091370

Type: Neutral
Formula: C₁₇H₂₄O₄

SMILES:

O1CCC(CC1(CC)C)(CC(O)=O)c1ccccc1OC

InChI:

InChI=1/C17H24O4/c1-4-16(2)12-17(9-10-21-16,11-15(18)19)13-7-5-6-8-14(13)20-3/h5-8H,4,9-12H2,1-3H3,(H,18,19)/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.372 kcal/mol

Physical Properties
Molecular Weight: 292.375 g/mol	logS: -2.64838	SlogP: 3.3868	Reactive groups: 0

Topological Properties
Globularity: 0.229643	Sterimol/B1: 4.24208	Sterimol/B2: 4.56325	Sterimol/B3: 4.82551
Sterimol/B4: 5.70263	Sterimol/L: 12.5104

Surface and Volume Properties
Accessible surface: 494.33	Positive charged surface: 350.956	Negative charged surface: 143.375	Volume: 284.875
Hydrophobic surface: 378.993	Hydrophilic surface: 115.337

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00091371
ASINEX-ZINC00201920