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MMsINC code: MMs00870798

Type: Neutral
Formula: C₂₁H₁₆O₅

SMILES:

O1c2c(c3occ(c3c(c2)C)-c2ccccc2)C(C)=C(CC(O)=O)C1=O

InChI:

InChI=1/C21H16O5/c1-11-8-16-19(12(2)14(9-17(22)23)21(24)26-16)20-18(11)15(10-25-20)13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6917 kcal/mol

Physical Properties
Molecular Weight: 348.354 g/mol	logS: -7.33438	SlogP: 4.57542	Reactive groups: 0

Topological Properties
Globularity: 0.0462291	Sterimol/B1: 2.58558	Sterimol/B2: 2.76196	Sterimol/B3: 3.74563
Sterimol/B4: 6.77266	Sterimol/L: 17.5918

Surface and Volume Properties
Accessible surface: 562.587	Positive charged surface: 309.725	Negative charged surface: 247.849	Volume: 317.625
Hydrophobic surface: 420.39	Hydrophilic surface: 142.197

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

MMs00870799
CHEMDIV-ZINC02114723