MMsINC Database Search


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

MMsINC code: MMs01530325

Type: Neutral
Formula: C₁₈H₂₄O₅

SMILES:

O1C(CCCC(=O)CCCCCc2c(C1=O)c(O)cc(O)c2)C

InChI:

InChI=1/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,20-21H,2-9H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1458 kcal/mol

Physical Properties
Molecular Weight: 320.385 g/mol	logS: -3.59818	SlogP: 3.49897	Reactive groups: 0

Topological Properties
Globularity: 0.106307	Sterimol/B1: 1.99811	Sterimol/B2: 2.29348	Sterimol/B3: 4.47587
Sterimol/B4: 8.50376	Sterimol/L: 14.0965

Surface and Volume Properties
Accessible surface: 517.854	Positive charged surface: 350.924	Negative charged surface: 166.93	Volume: 309.5
Hydrophobic surface: 366.203	Hydrophilic surface: 151.651

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.