MMsINC Database Search


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MMsINC code: MMs00868501

Type: Neutral
Formula: C₂₀H₂₆O₄

SMILES:

O1c2c(C3=C(CCC3)C1=O)ccc(OCCCC)c2OCCCC

InChI:

InChI=1/C20H26O4/c1-3-5-12-22-17-11-10-15-14-8-7-9-16(14)20(21)24-18(15)19(17)23-13-6-4-2/h10-11H,3-9,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5557 kcal/mol

Physical Properties
Molecular Weight: 330.424 g/mol	logS: -5.72069	SlogP: 4.9009	Reactive groups: 0

Topological Properties
Globularity: 0.0324097	Sterimol/B1: 2.46113	Sterimol/B2: 2.64964	Sterimol/B3: 3.08302
Sterimol/B4: 10.8368	Sterimol/L: 16.625

Surface and Volume Properties
Accessible surface: 645.535	Positive charged surface: 469.597	Negative charged surface: 175.938	Volume: 336.625
Hydrophobic surface: 536.916	Hydrophilic surface: 108.619

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.