MMsINC Database Search


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MMsINC code: MMs03482679

Type: Neutral
Formula: C₁₇H₁₈O₅

SMILES:

O1CC(Cc2c1cc(O)cc2)c1ccc(O)c(OC)c1OC

InChI:

InChI=1/C17H18O5/c1-20-16-13(5-6-14(19)17(16)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9207 kcal/mol

Physical Properties
Molecular Weight: 302.326 g/mol	logS: -2.69992	SlogP: 2.83367	Reactive groups: 0

Topological Properties
Globularity: 0.122216	Sterimol/B1: 2.44835	Sterimol/B2: 3.29209	Sterimol/B3: 4.46696
Sterimol/B4: 7.41064	Sterimol/L: 15.6606

Surface and Volume Properties
Accessible surface: 533.981	Positive charged surface: 390.927	Negative charged surface: 143.054	Volume: 286.5
Hydrophobic surface: 417.575	Hydrophilic surface: 116.406

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.