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MMsINC code: MMs00760518

Type: Neutral
Formula: C₂₁H₁₆O₅

SMILES:

O1c2c(cc3c(occ3-c3ccccc3)c2)C(C)=C(CCC(O)=O)C1=O

InChI:

InChI=1/C21H16O5/c1-12-14(7-8-20(22)23)21(24)26-19-10-18-16(9-15(12)19)17(11-25-18)13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4723 kcal/mol

Physical Properties
Molecular Weight: 348.354 g/mol	logS: -6.74238	SlogP: 4.6571	Reactive groups: 0

Topological Properties
Globularity: 0.0385386	Sterimol/B1: 2.47542	Sterimol/B2: 3.59739	Sterimol/B3: 3.70711
Sterimol/B4: 7.1158	Sterimol/L: 16.9898

Surface and Volume Properties
Accessible surface: 581.629	Positive charged surface: 302.119	Negative charged surface: 274.515	Volume: 321
Hydrophobic surface: 416.611	Hydrophilic surface: 165.018

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

MMs00760519
CHEMBRIDGE-ZINC04041349