MMsINC Database Search


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MMsINC code: MMs00324317

Type: Neutral
Formula: C₁₇H₂₄O₂

SMILES:

O1C(C2CC(CCC2(O)C)C1(C)C)c1ccccc1

InChI:

InChI=1/C17H24O2/c1-16(2)13-9-10-17(3,18)14(11-13)15(19-16)12-7-5-4-6-8-12/h4-8,13-15,18H,9-11H2,1-3H3/t13-,14+,15+,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.965 kcal/mol

Physical Properties
Molecular Weight: 260.377 g/mol	logS: -3.33582	SlogP: 3.7993	Reactive groups: 0

Topological Properties
Globularity: 0.306238	Sterimol/B1: 2.47541	Sterimol/B2: 2.84208	Sterimol/B3: 4.95118
Sterimol/B4: 7.40931	Sterimol/L: 12.183

Surface and Volume Properties
Accessible surface: 461.638	Positive charged surface: 316.207	Negative charged surface: 145.431	Volume: 271.375
Hydrophobic surface: 391.675	Hydrophilic surface: 69.963

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.