MMsINC Database Search


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MMsINC code: MMs03521808

Type: Neutral
Formula: C₂₈H₄₈O₂

SMILES:

O1c2c(CC1(CCCC(CCCC(CCCC(C)C)C)C)C)c(C)c(O)c(C)c2C

InChI:

InChI=1/C28H48O2/c1-19(2)12-9-13-20(3)14-10-15-21(4)16-11-17-28(8)18-25-24(7)26(29)22(5)23(6)27(25)30-28/h19-21,29H,9-18H2,1-8H3/t20-,21-,28+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1695 kcal/mol

Physical Properties
Molecular Weight: 416.69 g/mol	logS: -9.80786	SlogP: 8.45013	Reactive groups: 0

Topological Properties
Globularity: 0.0268504	Sterimol/B1: 2.34644	Sterimol/B2: 3.48502	Sterimol/B3: 3.83971
Sterimol/B4: 7.08294	Sterimol/L: 25.815

Surface and Volume Properties
Accessible surface: 827.653	Positive charged surface: 620.962	Negative charged surface: 206.69	Volume: 480.75
Hydrophobic surface: 695.8	Hydrophilic surface: 131.853

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.