MMsINC Database Search


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MMsINC code: MMs00872136

Type: Neutral
Formula: C₂₁H₃₀O₃

SMILES:

O1c2c(ccc(OCCCCCC)c2)C(C)=C(CCC(C)C)C1=O

InChI:

InChI=1/C21H30O3/c1-5-6-7-8-13-23-17-10-12-18-16(4)19(11-9-15(2)3)21(22)24-20(18)14-17/h10,12,14-15H,5-9,11,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.432 kcal/mol

Physical Properties
Molecular Weight: 330.468 g/mol	logS: -7.30425	SlogP: 5.7744	Reactive groups: 0

Topological Properties
Globularity: 0.0229884	Sterimol/B1: 3.47544	Sterimol/B2: 3.75069	Sterimol/B3: 3.83442
Sterimol/B4: 4.60349	Sterimol/L: 22.6495

Surface and Volume Properties
Accessible surface: 660.521	Positive charged surface: 455.355	Negative charged surface: 205.166	Volume: 353.375
Hydrophobic surface: 538.675	Hydrophilic surface: 121.846

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.