MMsINC Database Search


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

MMsINC code: MMs02445607

Type: Neutral
Formula: C₁₇H₂₄O₅

SMILES:

O1CC2(O)C(=CC(OC(=O)C)C3C2(CCCC3(C)C)C)C1=O

InChI:

InChI=1/C17H24O5/c1-10(18)22-12-8-11-14(19)21-9-17(11,20)16(4)7-5-6-15(2,3)13(12)16/h8,12-13,20H,5-7,9H2,1-4H3/t12-,13+,16+,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.191 kcal/mol

Physical Properties
Molecular Weight: 308.374 g/mol	logS: -3.99248	SlogP: 1.9786	Reactive groups: 0

Topological Properties
Globularity: 0.427983	Sterimol/B1: 2.94818	Sterimol/B2: 3.57237	Sterimol/B3: 5.19814
Sterimol/B4: 7.33353	Sterimol/L: 11.8643

Surface and Volume Properties
Accessible surface: 481.845	Positive charged surface: 313.067	Negative charged surface: 168.778	Volume: 292.625
Hydrophobic surface: 309.531	Hydrophilic surface: 172.314

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.