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MMsINC code: MMs02284138

Type: Neutral
Formula: C₁₇H₁₈O₅

SMILES:

O(C)c1cc(ccc1OC)CCc1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C17H18O5/c1-21-15-8-6-12(10-16(15)22-2)4-3-11-5-7-14(18)13(9-11)17(19)20/h5-10,18H,3-4H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3185 kcal/mol

Physical Properties
Molecular Weight: 302.326 g/mol	logS: -3.58439	SlogP: 2.89274	Reactive groups: 0

Topological Properties
Globularity: 0.0193327	Sterimol/B1: 2.41317	Sterimol/B2: 3.09189	Sterimol/B3: 3.29715
Sterimol/B4: 7.01316	Sterimol/L: 16.9675

Surface and Volume Properties
Accessible surface: 568.166	Positive charged surface: 398.236	Negative charged surface: 169.93	Volume: 287.5
Hydrophobic surface: 417.651	Hydrophilic surface: 150.515

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

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

MMs02284139
NCID-ZINC01642263