MMsINC Database Search


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MMsINC code: MMs00945394

Type: Neutral
Formula: C₁₇H₂₄O₅

SMILES:

O1C2C(CCC3(C)C2(O)C(CCC3OC(=O)C)=C)C(C)C1=O

InChI:

InChI=1/C17H24O5/c1-9-5-6-13(21-11(3)18)16(4)8-7-12-10(2)15(19)22-14(12)17(9,16)20/h10,12-14,20H,1,5-8H2,2-4H3/t10-,12+,13-,14-,16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3444 kcal/mol

Physical Properties
Molecular Weight: 308.374 g/mol	logS: -2.08939	SlogP: 1.977	Reactive groups: 0

Topological Properties
Globularity: 0.388972	Sterimol/B1: 3.13183	Sterimol/B2: 3.64021	Sterimol/B3: 4.44617
Sterimol/B4: 7.34308	Sterimol/L: 11.3753

Surface and Volume Properties
Accessible surface: 466.163	Positive charged surface: 311.286	Negative charged surface: 154.878	Volume: 294
Hydrophobic surface: 329.62	Hydrophilic surface: 136.543

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.