MMsINC Database Search


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MMsINC code: MMs03483177

Type: Neutral
Formula: C₂₀H₂₀O₆

SMILES:

O1CC(Cc2cc3OCOc3cc2)C(Cc2cc(OC)c(O)cc2)C1=O

InChI:

InChI=1/C20H20O6/c1-23-18-8-13(2-4-16(18)21)7-15-14(10-24-20(15)22)6-12-3-5-17-19(9-12)26-11-25-17/h2-5,8-9,14-15,21H,6-7,10-11H2,1H3/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1378 kcal/mol

Physical Properties
Molecular Weight: 356.374 g/mol	logS: -3.28263	SlogP: 2.70384	Reactive groups: 0

Topological Properties
Globularity: 0.0412949	Sterimol/B1: 2.3174	Sterimol/B2: 2.60387	Sterimol/B3: 3.95651
Sterimol/B4: 7.67449	Sterimol/L: 18.7137

Surface and Volume Properties
Accessible surface: 597.695	Positive charged surface: 410.476	Negative charged surface: 187.219	Volume: 328.5
Hydrophobic surface: 434.856	Hydrophilic surface: 162.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.