MMsINC Database Search


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MMsINC code: MMs00739407

Type: Neutral
Formula: C₂₁H₁₈O₅

SMILES:

O1c2c(ccc(OCC(OCC=C)=O)c2C)C(=CC1=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.256 kcal/mol

Physical Properties
Molecular Weight: 350.37 g/mol	logS: -5.66374	SlogP: 3.27101	Reactive groups: 1

Topological Properties
Globularity: 0.0295912	Sterimol/B1: 2.31257	Sterimol/B2: 3.3424	Sterimol/B3: 3.54627
Sterimol/B4: 9.10943	Sterimol/L: 18.2475

Surface and Volume Properties
Accessible surface: 638.287	Positive charged surface: 370.618	Negative charged surface: 267.669	Volume: 334.875
Hydrophobic surface: 468.005	Hydrophilic surface: 170.282

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.