MMsINC Database Search


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MMsINC code: MMs00855891

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(OC(C(OCC)=O)C)c2

InChI:

InChI=1/C20H18O6/c1-3-24-20(23)12(2)25-14-9-15(21)19-16(22)11-17(26-18(19)10-14)13-7-5-4-6-8-13/h4-12,21H,3H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.978 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -5.29951	SlogP: 3.3388	Reactive groups: 1

Topological Properties
Globularity: 0.0210522	Sterimol/B1: 2.30625	Sterimol/B2: 4.25959	Sterimol/B3: 4.61257
Sterimol/B4: 6.23264	Sterimol/L: 20.1455

Surface and Volume Properties
Accessible surface: 625.021	Positive charged surface: 373.194	Negative charged surface: 251.827	Volume: 327.5
Hydrophobic surface: 458.877	Hydrophilic surface: 166.144

Pharmacophoric Properties
Hydrogen bond donors: 1	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.