MMsINC Database Search


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MMsINC code: MMs02450790

Type: Neutral
Formula: C₂₁H₂₄O₇

SMILES:

O1c2c(cc3OCOc3c2)C(C(C)C1(O)C)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C21H24O7/c1-11-19(12-6-17(23-3)20(25-5)18(7-12)24-4)13-8-15-16(27-10-26-15)9-14(13)28-21(11,2)22/h6-9,11,19,22H,10H2,1-5H3/t11-,19-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.216 kcal/mol

Physical Properties
Molecular Weight: 388.416 g/mol	logS: -3.952	SlogP: 3.31	Reactive groups: 0

Topological Properties
Globularity: 0.304162	Sterimol/B1: 3.1746	Sterimol/B2: 4.50883	Sterimol/B3: 6.75342
Sterimol/B4: 7.93893	Sterimol/L: 13.988

Surface and Volume Properties
Accessible surface: 617.836	Positive charged surface: 485.56	Negative charged surface: 132.276	Volume: 356
Hydrophobic surface: 467.18	Hydrophilic surface: 150.656

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