MMsINC Database Search


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MMsINC code: MMs02367864

Type: Neutral
Formula: C₂₀H₂₈O₅

SMILES:

O(C)c1ccc2C3CC(O)C(O)(CC3(CCc2c1C)COC(=O)C)C

InChI:

InChI=1/C20H28O5/c1-12-14-7-8-20(11-25-13(2)21)10-19(3,23)18(22)9-16(20)15(14)5-6-17(12)24-4/h5-6,16,18,22-23H,7-11H2,1-4H3/t16-,18+,19+,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.879 kcal/mol

Physical Properties
Molecular Weight: 348.439 g/mol	logS: -3.04534	SlogP: 2.48859	Reactive groups: 0

Topological Properties
Globularity: 0.167059	Sterimol/B1: 2.2872	Sterimol/B2: 5.56994	Sterimol/B3: 5.58407
Sterimol/B4: 6.58119	Sterimol/L: 15.1446

Surface and Volume Properties
Accessible surface: 590.813	Positive charged surface: 428.7	Negative charged surface: 162.113	Volume: 341.875
Hydrophobic surface: 467.304	Hydrophilic surface: 123.509

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.