MMsINC Database Search


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MMsINC code: MMs01961051

Type: Neutral
Formula: C₂₀H₁₉NO₇

SMILES:

O1c2c(C(C)=C(CC(=O)Nc3ccc(OC)cc3OC)C1=O)c(O)cc(O)c2

InChI:

InChI=1/C20H19NO7/c1-10-13(20(25)28-17-7-11(22)6-15(23)19(10)17)9-18(24)21-14-5-4-12(26-2)8-16(14)27-3/h4-8,22-23H,9H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.264 kcal/mol

Physical Properties
Molecular Weight: 385.372 g/mol	logS: -4.3662	SlogP: 2.8363	Reactive groups: 0

Topological Properties
Globularity: 0.0714534	Sterimol/B1: 3.02288	Sterimol/B2: 3.59338	Sterimol/B3: 5.68965
Sterimol/B4: 7.16684	Sterimol/L: 17.7516

Surface and Volume Properties
Accessible surface: 619.797	Positive charged surface: 434.695	Negative charged surface: 185.102	Volume: 340.25
Hydrophobic surface: 440.435	Hydrophilic surface: 179.362

Pharmacophoric Properties
Hydrogen bond donors: 3	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.