MMsINC Database Search


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MMsINC code: MMs02493017

Type: Neutral
Formula: C₂₀H₂₆O₅

SMILES:

O1CCOC1(C)c1cc(ccc1)C1CC2(OCCCCO2)CCC1=O

InChI:

InChI=1/C20H26O5/c1-19(22-11-12-23-19)16-6-4-5-15(13-16)17-14-20(8-7-18(17)21)24-9-2-3-10-25-20/h4-6,13,17H,2-3,7-12,14H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.063 kcal/mol

Physical Properties
Molecular Weight: 346.423 g/mol	logS: -3.74459	SlogP: 3.5775	Reactive groups: 0

Topological Properties
Globularity: 0.125057	Sterimol/B1: 2.47221	Sterimol/B2: 4.40936	Sterimol/B3: 5.58249
Sterimol/B4: 5.64136	Sterimol/L: 14.4471

Surface and Volume Properties
Accessible surface: 592.297	Positive charged surface: 444.454	Negative charged surface: 147.843	Volume: 336.375
Hydrophobic surface: 518.552	Hydrophilic surface: 73.745

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

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.