MMsINC Database Search


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MMsINC code: MMs02259873

Type: Neutral
Formula: C₁₇H₁₈O₅

SMILES:

O1CC(Cc2cc(O)c(O)cc12)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H18O5/c1-20-15-4-3-10(7-17(15)21-2)12-5-11-6-13(18)14(19)8-16(11)22-9-12/h3-4,6-8,12,18-19H,5,9H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9899 kcal/mol

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

Topological Properties
Globularity: 0.0859326	Sterimol/B1: 2.05839	Sterimol/B2: 3.76987	Sterimol/B3: 4.0798
Sterimol/B4: 7.51686	Sterimol/L: 16.4314

Surface and Volume Properties
Accessible surface: 545.977	Positive charged surface: 407.287	Negative charged surface: 138.69	Volume: 279.625
Hydrophobic surface: 422.645	Hydrophilic surface: 123.332

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.