MMsINC Database Search


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MMsINC code: MMs01785956

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(ccc(OC(C(OCC)=O)C)c2)C(=O)C(c2ccccc2)=C1C

InChI:

InChI=1/C21H20O5/c1-4-24-21(23)14(3)25-16-10-11-17-18(12-16)26-13(2)19(20(17)22)15-8-6-5-7-9-15/h5-12,14H,4H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.868 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -5.67841	SlogP: 4.0233	Reactive groups: 1

Topological Properties
Globularity: 0.0434353	Sterimol/B1: 2.79745	Sterimol/B2: 3.09645	Sterimol/B3: 4.95269
Sterimol/B4: 6.6693	Sterimol/L: 20.4638

Surface and Volume Properties
Accessible surface: 639.662	Positive charged surface: 383.437	Negative charged surface: 256.225	Volume: 339
Hydrophobic surface: 519.785	Hydrophilic surface: 119.877

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