MMsINC Database Search


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MMsINC code: MMs02326080

Type: Neutral
Formula: C₂₁H₂₂O₇

SMILES:

O1c2c(c(OC)c(OC)c(OC)c2OC)C(=O)C=C1c1ccc(OCC)cc1

InChI:

InChI=1/C21H22O7/c1-6-27-13-9-7-12(8-10-13)15-11-14(22)16-17(23-2)19(24-3)21(26-5)20(25-4)18(16)28-15/h7-11H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.774 kcal/mol

Physical Properties
Molecular Weight: 386.4 g/mol	logS: -5.1276	SlogP: 3.7359	Reactive groups: 1

Topological Properties
Globularity: 0.0311162	Sterimol/B1: 3.26994	Sterimol/B2: 3.73536	Sterimol/B3: 5.22684
Sterimol/B4: 6.07147	Sterimol/L: 19.5655

Surface and Volume Properties
Accessible surface: 651.394	Positive charged surface: 495.627	Negative charged surface: 155.767	Volume: 361.5
Hydrophobic surface: 565.28	Hydrophilic surface: 86.114

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.