MMsINC Database Search


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MMsINC code: MMs00636859

Type: Neutral
Formula: C₂₁H₁₈O₅

SMILES:

O1c2cc(OCC(OCc3ccccc3)=O)ccc2C2=C(CCC2)C1=O

InChI:

InChI=1/C21H18O5/c22-20(25-12-14-5-2-1-3-6-14)13-24-15-9-10-17-16-7-4-8-18(16)21(23)26-19(17)11-15/h1-3,5-6,9-11H,4,7-8,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9603 kcal/mol

Physical Properties
Molecular Weight: 350.37 g/mol	logS: -5.75798	SlogP: 3.9317	Reactive groups: 1

Topological Properties
Globularity: 0.0239739	Sterimol/B1: 2.46439	Sterimol/B2: 3.61243	Sterimol/B3: 3.66739
Sterimol/B4: 5.97097	Sterimol/L: 20.1109

Surface and Volume Properties
Accessible surface: 632.233	Positive charged surface: 379.539	Negative charged surface: 252.694	Volume: 329.125
Hydrophobic surface: 515.828	Hydrophilic surface: 116.405

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.