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MMsINC code: MMs00924049

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

O1c2c(cc3c(oc(C)c3C)c2C)C(C)=C(CCC(O)=O)C1=O

InChI:

InChI=1/C18H18O5/c1-8-11(4)22-16-10(3)17-14(7-13(8)16)9(2)12(18(21)23-17)5-6-15(19)20/h7H,5-6H2,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8652 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -4.95033	SlogP: 3.91536	Reactive groups: 0

Topological Properties
Globularity: 0.0347256	Sterimol/B1: 2.00142	Sterimol/B2: 2.87229	Sterimol/B3: 3.28822
Sterimol/B4: 7.83834	Sterimol/L: 16.9279

Surface and Volume Properties
Accessible surface: 551.888	Positive charged surface: 326.27	Negative charged surface: 219.812	Volume: 294.625
Hydrophobic surface: 399.495	Hydrophilic surface: 152.393

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

MMs00924050
CHEMDIV-ZINC04040809