MMsINC Database Search


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MMsINC code: MMs01976025

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1c2c(cccc2)C(O)=C(C(=O)COc2ccc(cc2)C(C)C)C1=O

InChI:

InChI=1/C20H18O5/c1-12(2)13-7-9-14(10-8-13)24-11-16(21)18-19(22)15-5-3-4-6-17(15)25-20(18)23/h3-10,12,22H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7079 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -6.1351	SlogP: 3.6462	Reactive groups: 1

Topological Properties
Globularity: 0.0194987	Sterimol/B1: 2.37959	Sterimol/B2: 3.5473	Sterimol/B3: 4.86881
Sterimol/B4: 5.69821	Sterimol/L: 18.9261

Surface and Volume Properties
Accessible surface: 593.968	Positive charged surface: 346.834	Negative charged surface: 247.134	Volume: 316.625
Hydrophobic surface: 438.277	Hydrophilic surface: 155.691

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.