MMsINC Database Search


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MMsINC code: MMs03761254

Type: Neutral
Formula: C₂₀H₂₀O₄

SMILES:

O1c2c(cccc2)C(O)=C(CCCCc2ccccc2OC)C1=O

InChI:

InChI=1/C20H20O4/c1-23-17-12-6-3-9-14(17)8-2-4-11-16-19(21)15-10-5-7-13-18(15)24-20(16)22/h3,5-7,9-10,12-13,21H,2,4,8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.184 kcal/mol

Physical Properties
Molecular Weight: 324.376 g/mol	logS: -5.24678	SlogP: 4.29627	Reactive groups: 0

Topological Properties
Globularity: 0.0261558	Sterimol/B1: 2.33916	Sterimol/B2: 3.00261	Sterimol/B3: 3.25844
Sterimol/B4: 7.72824	Sterimol/L: 18.6209

Surface and Volume Properties
Accessible surface: 595.361	Positive charged surface: 377.186	Negative charged surface: 218.175	Volume: 315.125
Hydrophobic surface: 509.166	Hydrophilic surface: 86.195

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.