MMsINC Database Search


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MMsINC code: MMs02230665

Type: Neutral
Formula: C₂₂H₃₀O₄

SMILES:

Oc1cc(CC2CCCCCC2=O)c(O)cc1CC1CCCCCC1=O

InChI:

InChI=1/C22H30O4/c23-19-9-5-1-3-7-15(19)11-17-13-22(26)18(14-21(17)25)12-16-8-4-2-6-10-20(16)24/h13-16,25-26H,1-12H2/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3059 kcal/mol

Physical Properties
Molecular Weight: 358.478 g/mol	logS: -3.83618	SlogP: 4.48154	Reactive groups: 0

Topological Properties
Globularity: 0.0993332	Sterimol/B1: 2.23462	Sterimol/B2: 2.84181	Sterimol/B3: 5.3096
Sterimol/B4: 7.08028	Sterimol/L: 16.0713

Surface and Volume Properties
Accessible surface: 592.304	Positive charged surface: 414.241	Negative charged surface: 178.063	Volume: 358
Hydrophobic surface: 480.491	Hydrophilic surface: 111.813

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.