MMsINC Database Search


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MMsINC code: MMs02288252

Type: Neutral
Formula: C₂₁H₂₈O₅

SMILES:

O1c2c(c3OC(=O)C=C(c3c(OC(CC)C)c2)CCC)C(O)C(C)C1C

InChI:

InChI=1/C21H28O5/c1-6-8-14-9-17(22)26-21-18(14)15(24-11(3)7-2)10-16-19(21)20(23)12(4)13(5)25-16/h9-13,20,23H,6-8H2,1-5H3/t11-,12-,13-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.097 kcal/mol

Physical Properties
Molecular Weight: 360.45 g/mol	logS: -5.7394	SlogP: 4.5123	Reactive groups: 0

Topological Properties
Globularity: 0.0951465	Sterimol/B1: 2.50506	Sterimol/B2: 5.35827	Sterimol/B3: 5.75597
Sterimol/B4: 6.15652	Sterimol/L: 14.874

Surface and Volume Properties
Accessible surface: 595.538	Positive charged surface: 400.745	Negative charged surface: 194.793	Volume: 356.625
Hydrophobic surface: 401.497	Hydrophilic surface: 194.041

Pharmacophoric Properties
Hydrogen bond donors: 1	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.