MMsINC Database Search


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MMsINC code: MMs02262175

Type: Neutral
Formula: C₂₀H₂₂O₇

SMILES:

O1c2c(cc3OCOc3c2)C(CC1(O)C)c1c(OC)cc(OC)cc1OC

InChI:

InChI=1/C20H22O7/c1-20(21)9-13(12-7-15-16(26-10-25-15)8-14(12)27-20)19-17(23-3)5-11(22-2)6-18(19)24-4/h5-8,13,21H,9-10H2,1-4H3/t13-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.125 kcal/mol

Physical Properties
Molecular Weight: 374.389 g/mol	logS: -3.75023	SlogP: 3.064	Reactive groups: 0

Topological Properties
Globularity: 0.376049	Sterimol/B1: 2.46355	Sterimol/B2: 4.52125	Sterimol/B3: 5.14033
Sterimol/B4: 9.0082	Sterimol/L: 13.5789

Surface and Volume Properties
Accessible surface: 605.976	Positive charged surface: 471.205	Negative charged surface: 134.771	Volume: 337.375
Hydrophobic surface: 463.83	Hydrophilic surface: 142.146

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.