MMsINC Database Search


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MMsINC code: MMs01726518

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8411 kcal/mol

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

Topological Properties
Globularity: 0.167875	Sterimol/B1: 1.969	Sterimol/B2: 3.53959	Sterimol/B3: 5.0389
Sterimol/B4: 7.16628	Sterimol/L: 13.723

Surface and Volume Properties
Accessible surface: 531.69	Positive charged surface: 346.119	Negative charged surface: 185.571	Volume: 287.625
Hydrophobic surface: 408.046	Hydrophilic surface: 123.644

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.