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MMsINC code: MMs03519510

Type: Neutral
Formula: C₁₈H₂₂O₆

SMILES:

O1C(CC(O)CC(=O)CCC\C=C\c2c(C1=O)c(O)cc(O)c2)C

InChI:

InChI=1/C18H22O6/c1-11-7-14(20)9-13(19)6-4-2-3-5-12-8-15(21)10-16(22)17(12)18(23)24-11/h3,5,8,10-11,14,20-22H,2,4,6-7,9H2,1H3/b5-3+/t11-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.045 kcal/mol

Physical Properties
Molecular Weight: 334.368 g/mol	logS: -2.4897	SlogP: 2.5504	Reactive groups: 0

Topological Properties
Globularity: 0.0928038	Sterimol/B1: 2.318	Sterimol/B2: 2.32533	Sterimol/B3: 4.16719
Sterimol/B4: 9.33388	Sterimol/L: 13.9753

Surface and Volume Properties
Accessible surface: 515.036	Positive charged surface: 355.843	Negative charged surface: 159.193	Volume: 311.25
Hydrophobic surface: 338.304	Hydrophilic surface: 176.732

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.