MMsINC Database Search


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MMsINC code: MMs02434909

Type: Neutral
Formula: C₁₇H₂₂O₅

SMILES:

O1C2C(C(=C)C1=O)C(OC(=O)C)C1C(C2)(C)C(O)CCC1=C

InChI:

InChI=1/C17H22O5/c1-8-5-6-12(19)17(4)7-11-13(9(2)16(20)22-11)15(14(8)17)21-10(3)18/h11-15,19H,1-2,5-7H2,3-4H3/t11-,12+,13+,14-,15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.051 kcal/mol

Physical Properties
Molecular Weight: 306.358 g/mol	logS: -2.05983	SlogP: 1.753	Reactive groups: 0

Topological Properties
Globularity: 0.178208	Sterimol/B1: 2.21235	Sterimol/B2: 3.29579	Sterimol/B3: 3.87549
Sterimol/B4: 8.76008	Sterimol/L: 12.0908

Surface and Volume Properties
Accessible surface: 480.161	Positive charged surface: 294.75	Negative charged surface: 185.411	Volume: 283.375
Hydrophobic surface: 291.728	Hydrophilic surface: 188.433

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.