MMsINC Database Search


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MMsINC code: MMs01545394

Type: Neutral
Formula: C₂₁H₁₈O₅

SMILES:

Oc1c2c(cccc2)c(O)cc1C(OCC(=O)c1cc(ccc1C)C)=O

InChI:

InChI=1/C21H18O5/c1-12-7-8-13(2)16(9-12)19(23)11-26-21(25)17-10-18(22)14-5-3-4-6-15(14)20(17)24/h3-10,22,24H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.616 kcal/mol

Physical Properties
Molecular Weight: 350.37 g/mol	logS: -5.96768	SlogP: 3.90754	Reactive groups: 0

Topological Properties
Globularity: 0.00660968	Sterimol/B1: 2.07018	Sterimol/B2: 2.14861	Sterimol/B3: 2.60132
Sterimol/B4: 7.56392	Sterimol/L: 18.9365

Surface and Volume Properties
Accessible surface: 604.971	Positive charged surface: 355.184	Negative charged surface: 239.234	Volume: 329.75
Hydrophobic surface: 469.884	Hydrophilic surface: 135.087

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.