MMsINC Database Search


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MMsINC code: MMs02272278

Type: Neutral
Formula: C₂₀H₂₀O₅

SMILES:

o1c(-c2ccccc2)c(cc1\C=C\C(=C/C(OC)=O)\C)C(OCC)=O

InChI:

InChI=1/C20H20O5/c1-4-24-20(22)17-13-16(11-10-14(2)12-18(21)23-3)25-19(17)15-8-6-5-7-9-15/h5-13H,4H2,1-3H3/b11-10+,14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9065 kcal/mol

Physical Properties
Molecular Weight: 340.375 g/mol	logS: -5.96434	SlogP: 4.2558	Reactive groups: 0

Topological Properties
Globularity: 0.0216452	Sterimol/B1: 1.969	Sterimol/B2: 3.09662	Sterimol/B3: 3.25965
Sterimol/B4: 10.7935	Sterimol/L: 18.6427

Surface and Volume Properties
Accessible surface: 654.972	Positive charged surface: 423.577	Negative charged surface: 231.395	Volume: 333.625
Hydrophobic surface: 568.951	Hydrophilic surface: 86.021

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.