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MMsINC code: MMs03131415

Type: Neutral
Formula: C₁₉H₁₈O₅

SMILES:

O1c2c(c3oc4CCCCc4c3c(c2)C)C(C)=C(CC(O)=O)C1=O

InChI:

InChI=1/C19H18O5/c1-9-7-14-17(10(2)12(8-15(20)21)19(22)24-14)18-16(9)11-5-3-4-6-13(11)23-18/h7H,3-6,8H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7954 kcal/mol

Physical Properties
Molecular Weight: 326.348 g/mol	logS: -5.99681	SlogP: 3.78716	Reactive groups: 0

Topological Properties
Globularity: 0.0437538	Sterimol/B1: 2.42916	Sterimol/B2: 3.00269	Sterimol/B3: 3.38732
Sterimol/B4: 7.84897	Sterimol/L: 15.5058

Surface and Volume Properties
Accessible surface: 535.356	Positive charged surface: 350.986	Negative charged surface: 179.083	Volume: 298.625
Hydrophobic surface: 393.2	Hydrophilic surface: 142.156

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03131416
PUBCHEM-ZINC04540394