MMsINC Database Search


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MMsINC code: MMs00586759

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1c2c(ccc(OCC(OC(C)C)=O)c2)C(=CC1=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2631 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.66146	SlogP: 3.18499	Reactive groups: 1

Topological Properties
Globularity: 0.0369101	Sterimol/B1: 2.28161	Sterimol/B2: 4.68374	Sterimol/B3: 5.1096
Sterimol/B4: 6.27992	Sterimol/L: 17.655

Surface and Volume Properties
Accessible surface: 615.516	Positive charged surface: 358.745	Negative charged surface: 256.77	Volume: 319
Hydrophobic surface: 459.418	Hydrophilic surface: 156.098

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.