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MMsINC code: MMs00760772

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1c2c(ccc(OCc3ccccc3)c2C)C(C)=C(CC(O)=O)C1=O

InChI:

InChI=1/C20H18O5/c1-12-15-8-9-17(24-11-14-6-4-3-5-7-14)13(2)19(15)25-20(23)16(12)10-18(21)22/h3-9H,10-11H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2108 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -4.9675	SlogP: 4.00762	Reactive groups: 0

Topological Properties
Globularity: 0.0479449	Sterimol/B1: 2.18327	Sterimol/B2: 3.21133	Sterimol/B3: 4.10982
Sterimol/B4: 6.71497	Sterimol/L: 18.9635

Surface and Volume Properties
Accessible surface: 587.99	Positive charged surface: 346.176	Negative charged surface: 241.815	Volume: 318.5
Hydrophobic surface: 447.046	Hydrophilic surface: 140.944

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00760773
CHEMBRIDGE-ZINC04046669