MMsINC Database Search


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MMsINC code: MMs02263230

Type: Neutral
Formula: C₂₁H₂₀O₈

SMILES:

O1c2c(C(=O)C(C)=C1\C=C\c1cc(O)cc(O)c1)c(O)c(OC)c(OC)c2OC

InChI:

InChI=1/C21H20O8/c1-10-14(6-5-11-7-12(22)9-13(23)8-11)29-18-15(16(10)24)17(25)19(26-2)21(28-4)20(18)27-3/h5-9,22-23,25H,1-4H3/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.054 kcal/mol

Physical Properties
Molecular Weight: 400.383 g/mol	logS: -4.13655	SlogP: 3.3917	Reactive groups: 1

Topological Properties
Globularity: 0.0275049	Sterimol/B1: 2.33173	Sterimol/B2: 3.11666	Sterimol/B3: 3.41666
Sterimol/B4: 8.94964	Sterimol/L: 18.2771

Surface and Volume Properties
Accessible surface: 650.798	Positive charged surface: 454.379	Negative charged surface: 196.419	Volume: 359.125
Hydrophobic surface: 460.088	Hydrophilic surface: 190.71

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.