MMsINC Database Search


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MMsINC code: MMs02742050

Type: Neutral
Formula: C₁₇H₁₈O₅

SMILES:

O1CC(Cc2c1cc(OC)cc2OC)c1ccc(O)cc1O

InChI:

InChI=1/C17H18O5/c1-20-12-7-16(21-2)14-5-10(9-22-17(14)8-12)13-4-3-11(18)6-15(13)19/h3-4,6-8,10,18-19H,5,9H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1282 kcal/mol

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

Topological Properties
Globularity: 0.0720093	Sterimol/B1: 3.77519	Sterimol/B2: 3.95742	Sterimol/B3: 4.23872
Sterimol/B4: 5.99743	Sterimol/L: 16.8433

Surface and Volume Properties
Accessible surface: 537.875	Positive charged surface: 401.107	Negative charged surface: 136.767	Volume: 283.125
Hydrophobic surface: 420.739	Hydrophilic surface: 117.136

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.