MMsINC Database Search


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MMsINC code: MMs00829838

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

o1c2c(cc(OC(=O)CC)cc2)c(C(OCC)=O)c1-c1ccccc1

InChI:

InChI=1/C20H18O5/c1-3-17(21)24-14-10-11-16-15(12-14)18(20(22)23-4-2)19(25-16)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3064 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -6.48962	SlogP: 4.5919	Reactive groups: 0

Topological Properties
Globularity: 0.050045	Sterimol/B1: 2.40007	Sterimol/B2: 4.56857	Sterimol/B3: 5.37899
Sterimol/B4: 6.43884	Sterimol/L: 17.7854

Surface and Volume Properties
Accessible surface: 622.976	Positive charged surface: 366.892	Negative charged surface: 249.833	Volume: 322.5
Hydrophobic surface: 506.456	Hydrophilic surface: 116.52

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.