MMsINC Database Search


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MMsINC code: MMs03521794

Type: Neutral
Formula: C₂₄H₄₀O₂

SMILES:

O1c2c(CCC1(CCCC(CCCC(C)C)C)C)c(C)c(O)c(C)c2C

InChI:

InChI=1/C24H40O2/c1-16(2)10-8-11-17(3)12-9-14-24(7)15-13-21-20(6)22(25)18(4)19(5)23(21)26-24/h16-17,25H,8-15H2,1-7H3/t17-,24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4715 kcal/mol

Physical Properties
Molecular Weight: 360.582 g/mol	logS: -7.43353	SlogP: 7.03383	Reactive groups: 0

Topological Properties
Globularity: 0.0352591	Sterimol/B1: 2.05921	Sterimol/B2: 3.47368	Sterimol/B3: 3.65298
Sterimol/B4: 8.36863	Sterimol/L: 20.8438

Surface and Volume Properties
Accessible surface: 701.476	Positive charged surface: 514.458	Negative charged surface: 187.018	Volume: 405
Hydrophobic surface: 587.341	Hydrophilic surface: 114.135

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.