MMsINC Database Search


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MMsINC code: MMs02324667

Type: Neutral
Formula: C₁₉H₂₀O₇

SMILES:

O1c2c(c(OC)c(OC)c(OC)c2OC)C(=O)CC1c1ccc(O)cc1

InChI:

InChI=1/C19H20O7/c1-22-15-14-12(21)9-13(10-5-7-11(20)8-6-10)26-16(14)18(24-3)19(25-4)17(15)23-2/h5-8,13,20H,9H2,1-4H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.972 kcal/mol

Physical Properties
Molecular Weight: 360.362 g/mol	logS: -3.3784	SlogP: 3.2286	Reactive groups: 0

Topological Properties
Globularity: 0.0927714	Sterimol/B1: 2.08533	Sterimol/B2: 2.52045	Sterimol/B3: 5.20201
Sterimol/B4: 8.75804	Sterimol/L: 16.7712

Surface and Volume Properties
Accessible surface: 594.425	Positive charged surface: 457.595	Negative charged surface: 136.83	Volume: 333.125
Hydrophobic surface: 488.393	Hydrophilic surface: 106.032

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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: 1

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Ions/Tautomers related molecules: no related molecules available.