MMsINC Database Search


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MMsINC code: MMs03378648

Type: Neutral
Formula: C₂₈H₄₈O₂

SMILES:

O1c2c(CCC1(CCCC(CCCC(CCCC(C)C)C)C)C)c(C)c(O)cc2C

InChI:

InChI=1/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7861 kcal/mol

Physical Properties
Molecular Weight: 416.69 g/mol	logS: -9.84916	SlogP: 8.53181	Reactive groups: 0

Topological Properties
Globularity: 0.0182267	Sterimol/B1: 2.43683	Sterimol/B2: 2.7745	Sterimol/B3: 3.93806
Sterimol/B4: 7.53278	Sterimol/L: 25.8463

Surface and Volume Properties
Accessible surface: 819.826	Positive charged surface: 605.616	Negative charged surface: 214.21	Volume: 479.75
Hydrophobic surface: 682.107	Hydrophilic surface: 137.719

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.