MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03371143

Type: Neutral
Formula: C₁₈H₂₂O₅

SMILES:

O1C(CCCC(=O)CCC\C=C\c2c(cc(O)cc2O)C1=O)C

InChI:

InChI=1/C18H22O5/c1-12-6-5-8-13(19)7-3-2-4-9-15-16(18(22)23-12)10-14(20)11-17(15)21/h4,9-12,20-21H,2-3,5-8H2,1H3/b9-4+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7159 kcal/mol

Physical Properties
Molecular Weight: 318.369 g/mol	logS: -2.89401	SlogP: 3.5796	Reactive groups: 0

Topological Properties
Globularity: 0.0689857	Sterimol/B1: 2.27654	Sterimol/B2: 2.56345	Sterimol/B3: 3.77156
Sterimol/B4: 10.0793	Sterimol/L: 13.3382

Surface and Volume Properties
Accessible surface: 525.419	Positive charged surface: 360.758	Negative charged surface: 164.661	Volume: 306.625
Hydrophobic surface: 361.169	Hydrophilic surface: 164.25

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.