MMsINC Database Search


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MMsINC code: MMs02450794

Type: Neutral
Formula: C₂₁H₂₄O₆

SMILES:

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

InChI:

InChI=1/C21H24O6/c1-12-20(14-7-6-13(22-3)8-16(14)23-4)15-9-18-19(26-11-25-18)10-17(15)27-21(12,2)24-5/h6-10,12,20H,11H2,1-5H3/t12-,20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.082 kcal/mol

Physical Properties
Molecular Weight: 372.417 g/mol	logS: -4.2468	SlogP: 3.9555	Reactive groups: 0

Topological Properties
Globularity: 0.285955	Sterimol/B1: 2.19276	Sterimol/B2: 3.88375	Sterimol/B3: 7.56305
Sterimol/B4: 8.95371	Sterimol/L: 14.3482

Surface and Volume Properties
Accessible surface: 604.333	Positive charged surface: 472.287	Negative charged surface: 132.046	Volume: 350.875
Hydrophobic surface: 494.971	Hydrophilic surface: 109.362

Pharmacophoric Properties
Hydrogen bond donors: 0	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.