MMsINC Database Search


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MMsINC code: MMs03398743

Type: Neutral
Formula: C₁₉H₂₀O₇

SMILES:

O1c2c(CC(OC(=O)CCC)C1c1cc(O)c(O)cc1)c(O)cc(O)c2

InChI:

InChI=1/C19H20O7/c1-2-3-18(24)25-17-9-12-14(22)7-11(20)8-16(12)26-19(17)10-4-5-13(21)15(23)6-10/h4-8,17,19-23H,2-3,9H2,1H3/t17-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5113 kcal/mol

Physical Properties
Molecular Weight: 360.362 g/mol	logS: -3.07175	SlogP: 2.99257	Reactive groups: 1

Topological Properties
Globularity: 0.0856904	Sterimol/B1: 2.11293	Sterimol/B2: 3.53421	Sterimol/B3: 3.90107
Sterimol/B4: 10.2199	Sterimol/L: 15.7273

Surface and Volume Properties
Accessible surface: 611.837	Positive charged surface: 404.281	Negative charged surface: 207.556	Volume: 326.25
Hydrophobic surface: 371.671	Hydrophilic surface: 240.166

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.