MMsINC Database Search


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MMsINC code: MMs00921599

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

O(C(=O)C)c1cc(OC(=O)C)ccc1C(=O)C(C(=O)C)c1ccccc1

InChI:

InChI=1/C20H18O6/c1-12(21)19(15-7-5-4-6-8-15)20(24)17-10-9-16(25-13(2)22)11-18(17)26-14(3)23/h4-11,19H,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.789 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -4.43947	SlogP: 3.0927	Reactive groups: 0

Topological Properties
Globularity: 0.106734	Sterimol/B1: 2.4983	Sterimol/B2: 2.56145	Sterimol/B3: 6.17751
Sterimol/B4: 8.40412	Sterimol/L: 17.083

Surface and Volume Properties
Accessible surface: 609.377	Positive charged surface: 338.574	Negative charged surface: 270.803	Volume: 330.75
Hydrophobic surface: 494.82	Hydrophilic surface: 114.557

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.