MMsINC Database Search


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MMsINC code: MMs02485173

Type: Neutral
Formula: C₂₀H₂₂O₆

SMILES:

O1c2c(cc3OCOc3c2)C(C(C)C1(O)C)c1ccc(OC)cc1OC

InChI:

InChI=1/C20H22O6/c1-11-19(13-6-5-12(22-3)7-15(13)23-4)14-8-17-18(25-10-24-17)9-16(14)26-20(11,2)21/h5-9,11,19,21H,10H2,1-4H3/t11-,19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.26 kcal/mol

Physical Properties
Molecular Weight: 358.39 g/mol	logS: -3.90162	SlogP: 3.3014	Reactive groups: 0

Topological Properties
Globularity: 0.3016	Sterimol/B1: 2.31719	Sterimol/B2: 3.93058	Sterimol/B3: 7.28573
Sterimol/B4: 7.85011	Sterimol/L: 13.4767

Surface and Volume Properties
Accessible surface: 582.75	Positive charged surface: 436.483	Negative charged surface: 146.267	Volume: 331.125
Hydrophobic surface: 433.643	Hydrophilic surface: 149.107

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.