MMsINC Database Search


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MMsINC code: MMs02159053

Type: Neutral
Formula: C₂₀H₂₄O₆

SMILES:

O1c2c(ccc(OCC(OCC(=O)C(C)(C)C)=O)c2)C(=CC1=O)CCC

InChI:

InChI=1/C20H24O6/c1-5-6-13-9-18(22)26-16-10-14(7-8-15(13)16)24-12-19(23)25-11-17(21)20(2,3)4/h7-10H,5-6,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3334 kcal/mol

Physical Properties
Molecular Weight: 360.406 g/mol	logS: -5.53441	SlogP: 3.3263	Reactive groups: 1

Topological Properties
Globularity: 0.0208506	Sterimol/B1: 2.05336	Sterimol/B2: 3.29005	Sterimol/B3: 3.86592
Sterimol/B4: 8.57852	Sterimol/L: 19.5992

Surface and Volume Properties
Accessible surface: 652.249	Positive charged surface: 403.798	Negative charged surface: 248.451	Volume: 348.5
Hydrophobic surface: 433.919	Hydrophilic surface: 218.33

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.