MMsINC Database Search


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MMsINC code: MMs00632714

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1c2c(ccc(OCc3ccc(cc3)C(OCC)=O)c2)C(=CC1=O)C

InChI:

InChI=1/C20H18O5/c1-3-23-20(22)15-6-4-14(5-7-15)12-24-16-8-9-17-13(2)10-19(21)25-18(17)11-16/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8158 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.62862	SlogP: 4.031	Reactive groups: 0

Topological Properties
Globularity: 0.036437	Sterimol/B1: 2.27873	Sterimol/B2: 4.24014	Sterimol/B3: 4.33834
Sterimol/B4: 5.32607	Sterimol/L: 20.5736

Surface and Volume Properties
Accessible surface: 619.988	Positive charged surface: 362.551	Negative charged surface: 257.437	Volume: 321.375
Hydrophobic surface: 484.586	Hydrophilic surface: 135.402

Pharmacophoric Properties
Hydrogen bond donors: 0	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.