MMsINC Database Search


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MMsINC code: MMs02125690

Type: Neutral
Formula: C₁₉H₃₀O₂

SMILES:

Oc1c(cc(cc1C(C)(C)C)CC(C=O)(C)C)C(C)(C)C

InChI:

InChI=1/C19H30O2/c1-17(2,3)14-9-13(11-19(7,8)12-20)10-15(16(14)21)18(4,5)6/h9-10,12,21H,11H2,1-8H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.929 kcal/mol

Physical Properties
Molecular Weight: 290.447 g/mol	logS: -4.78823	SlogP: 4.75477	Reactive groups: 1

Topological Properties
Globularity: 0.178292	Sterimol/B1: 2.43689	Sterimol/B2: 3.17766	Sterimol/B3: 3.91202
Sterimol/B4: 9.75816	Sterimol/L: 12.3668

Surface and Volume Properties
Accessible surface: 536.156	Positive charged surface: 356.485	Negative charged surface: 179.672	Volume: 321
Hydrophobic surface: 347.104	Hydrophilic surface: 189.052

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

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.