MMsINC Database Search


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MMsINC code: MMs01103925

Type: Neutral
Formula: C₂₀H₂₈O₃

SMILES:

O1c2c(ccc(OCCCCC)c2)C(C)=C(CCCCC)C1=O

InChI:

InChI=1/C20H28O3/c1-4-6-8-10-18-15(3)17-12-11-16(22-13-9-7-5-2)14-19(17)23-20(18)21/h11-12,14H,4-10,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4578 kcal/mol

Physical Properties
Molecular Weight: 316.441 g/mol	logS: -6.78903	SlogP: 5.5284	Reactive groups: 0

Topological Properties
Globularity: 0.0274345	Sterimol/B1: 2.44189	Sterimol/B2: 3.19302	Sterimol/B3: 4.81125
Sterimol/B4: 5.33355	Sterimol/L: 22.3507

Surface and Volume Properties
Accessible surface: 642.008	Positive charged surface: 450.3	Negative charged surface: 191.708	Volume: 339.375
Hydrophobic surface: 535.207	Hydrophilic surface: 106.801

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.