MMsINC Database Search


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MMsINC code: MMs00268610

Type: Neutral
Formula: C₂₀H₁₉NO₇

SMILES:

O1c2c(OCC1C(=O)NCCOC(=O)C1Oc3c(OC1)cccc3)cccc2

InChI:

InChI=1/C20H19NO7/c22-19(17-11-25-13-5-1-3-7-15(13)27-17)21-9-10-24-20(23)18-12-26-14-6-2-4-8-16(14)28-18/h1-8,17-18H,9-12H2,(H,21,22)/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.69 kcal/mol

Physical Properties
Molecular Weight: 385.372 g/mol	logS: -4.25916	SlogP: 1.3258	Reactive groups: 0

Topological Properties
Globularity: 0.0548926	Sterimol/B1: 2.14228	Sterimol/B2: 3.57109	Sterimol/B3: 4.17953
Sterimol/B4: 7.48292	Sterimol/L: 20.0832

Surface and Volume Properties
Accessible surface: 675.942	Positive charged surface: 433.642	Negative charged surface: 242.3	Volume: 345.875
Hydrophobic surface: 562.874	Hydrophilic surface: 113.068

Pharmacophoric Properties
Hydrogen bond donors: 1	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.