MMsINC Database Search


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MMsINC code: MMs02262181

Type: Neutral
Formula: C₂₁H₂₄O₇

SMILES:

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

InChI:

InChI=1/C21H24O7/c1-21(25-5)10-14(13-8-16-17(27-11-26-16)9-15(13)28-21)20-18(23-3)6-12(22-2)7-19(20)24-4/h6-9,14H,10-11H2,1-5H3/t14-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.064 kcal/mol

Physical Properties
Molecular Weight: 388.416 g/mol	logS: -4.09541	SlogP: 3.7181	Reactive groups: 0

Topological Properties
Globularity: 0.36602	Sterimol/B1: 2.8036	Sterimol/B2: 4.93273	Sterimol/B3: 6.11147
Sterimol/B4: 9.37741	Sterimol/L: 14.6488

Surface and Volume Properties
Accessible surface: 625.511	Positive charged surface: 508.337	Negative charged surface: 117.175	Volume: 359
Hydrophobic surface: 528.793	Hydrophilic surface: 96.718

Pharmacophoric Properties
Hydrogen bond donors: 0	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.