MMsINC Database Search


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MMsINC code: MMs03503052

Type: Neutral
Formula: C₁₈H₂₂O₅

SMILES:

O1C(C\C=C\CCCCC(=O)Cc2c(C1=O)c(O)cc(O)c2)C

InChI:

InChI=1/C18H22O5/c1-12-7-5-3-2-4-6-8-14(19)9-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,5,10-12,20-21H,2,4,6-9H2,1H3/b5-3+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.18 kcal/mol

Physical Properties
Molecular Weight: 318.369 g/mol	logS: -3.06716	SlogP: 3.27497	Reactive groups: 0

Topological Properties
Globularity: 0.0952704	Sterimol/B1: 1.969	Sterimol/B2: 3.2688	Sterimol/B3: 3.37486
Sterimol/B4: 9.77476	Sterimol/L: 13.7547

Surface and Volume Properties
Accessible surface: 524.208	Positive charged surface: 366.12	Negative charged surface: 158.087	Volume: 304.75
Hydrophobic surface: 365.993	Hydrophilic surface: 158.215

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.