MMsINC Database Search


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MMsINC code: MMs03759474

Type: Neutral
Formula: C₂₁H₂₄O₉

SMILES:

O1c2c(C(=O)CC1c1ccc(OCOC)cc1OCOC)c(O)cc(OCOC)c2

InChI:

InChI=1/C21H24O9/c1-24-10-27-13-4-5-15(18(7-13)29-12-26-3)19-9-17(23)21-16(22)6-14(28-11-25-2)8-20(21)30-19/h4-8,19,22H,9-12H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.215 kcal/mol

Physical Properties
Molecular Weight: 420.414 g/mol	logS: -2.87244	SlogP: 3.1423	Reactive groups: 0

Topological Properties
Globularity: 0.0606434	Sterimol/B1: 2.11494	Sterimol/B2: 2.5515	Sterimol/B3: 5.3148
Sterimol/B4: 9.53713	Sterimol/L: 18.4737

Surface and Volume Properties
Accessible surface: 708.778	Positive charged surface: 555.615	Negative charged surface: 153.163	Volume: 380.125
Hydrophobic surface: 537.964	Hydrophilic surface: 170.814

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.