MMsINC Database Search


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MMsINC code: MMs03507644

Type: Neutral
Formula: C₁₇H₂₆O₅

SMILES:

O1C(=O)C(=C2C(OC)C3(C)C(CCCC3(O)CC12OC)C)C

InChI:

InChI=1/C17H26O5/c1-10-7-6-8-16(19)9-17(21-5)12(11(2)14(18)22-17)13(20-4)15(10,16)3/h10,13,19H,6-9H2,1-5H3/t10-,13+,15-,16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5731 kcal/mol

Physical Properties
Molecular Weight: 310.39 g/mol	logS: -3.23191	SlogP: 2.1785	Reactive groups: 0

Topological Properties
Globularity: 0.426222	Sterimol/B1: 1.969	Sterimol/B2: 4.2419	Sterimol/B3: 5.55642
Sterimol/B4: 6.77084	Sterimol/L: 10.8185

Surface and Volume Properties
Accessible surface: 481.256	Positive charged surface: 356.167	Negative charged surface: 125.09	Volume: 300.125
Hydrophobic surface: 366.099	Hydrophilic surface: 115.157

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.