MMsINC Database Search


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MMsINC code: MMs01726519

Type: Neutral
Formula: C₁₇H₂₄O₃

SMILES:

O(C(=O)C(O)c1ccccc1)C1CC(CC(C1)C)(C)C

InChI:

InChI=1/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3/t12-,14+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9289 kcal/mol

Physical Properties
Molecular Weight: 276.376 g/mol	logS: -4.58087	SlogP: 3.5735	Reactive groups: 0

Topological Properties
Globularity: 0.120028	Sterimol/B1: 2.573	Sterimol/B2: 3.28666	Sterimol/B3: 4.15167
Sterimol/B4: 7.04948	Sterimol/L: 13.9369

Surface and Volume Properties
Accessible surface: 529.067	Positive charged surface: 341.786	Negative charged surface: 187.281	Volume: 288.125
Hydrophobic surface: 407.858	Hydrophilic surface: 121.209

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.