MMsINC Database Search


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MMsINC code: MMs03247335

Type: Neutral
Formula: C₁₆H₂₄O₃

SMILES:

O(C1CCCCC1O)c1ccc(cc1)C(CO)(C)C

InChI:

InChI=1/C16H24O3/c1-16(2,11-17)12-7-9-13(10-8-12)19-15-6-4-3-5-14(15)18/h7-10,14-15,17-18H,3-6,11H2,1-2H3/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.788 kcal/mol

Physical Properties
Molecular Weight: 264.365 g/mol	logS: -2.42467	SlogP: 2.6388	Reactive groups: 0

Topological Properties
Globularity: 0.0642242	Sterimol/B1: 2.20201	Sterimol/B2: 2.9514	Sterimol/B3: 4.91159
Sterimol/B4: 5.15849	Sterimol/L: 15.4911

Surface and Volume Properties
Accessible surface: 512.033	Positive charged surface: 371.12	Negative charged surface: 140.913	Volume: 275.125
Hydrophobic surface: 388.73	Hydrophilic surface: 123.303

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.