MMsINC Database Search


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MMsINC code: MMs02299482

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1c2c(c(O)c(CC=C(C)C)c(O)c2)C(=O)C=C1c1cc(OC)c(O)cc1

InChI:

InChI=1/C21H20O6/c1-11(2)4-6-13-15(23)9-19-20(21(13)25)16(24)10-17(27-19)12-5-7-14(22)18(8-12)26-3/h4-5,7-10,22-23,25H,6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.619 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -5.33198	SlogP: 3.93687	Reactive groups: 1

Topological Properties
Globularity: 0.0392985	Sterimol/B1: 2.61037	Sterimol/B2: 3.82443	Sterimol/B3: 4.57017
Sterimol/B4: 5.97714	Sterimol/L: 18.312

Surface and Volume Properties
Accessible surface: 619.297	Positive charged surface: 407.789	Negative charged surface: 211.508	Volume: 342.5
Hydrophobic surface: 449.606	Hydrophilic surface: 169.691

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.