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MMsINC code: MMs00789884

Type: Neutral
Formula: C₂₀H₂₁NO₇

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)N\C(=C\c1ccccc1OC)\C(O)=O

InChI:

InChI=1/C20H21NO7/c1-25-15-8-6-5-7-12(15)9-14(20(23)24)21-19(22)13-10-16(26-2)18(28-4)17(11-13)27-3/h5-11H,1-4H3,(H,21,22)(H,23,24)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.916 kcal/mol

Physical Properties
Molecular Weight: 387.388 g/mol	logS: -4.06764	SlogP: 2.5765	Reactive groups: 0

Topological Properties
Globularity: 0.0381237	Sterimol/B1: 2.18231	Sterimol/B2: 3.74723	Sterimol/B3: 4.79952
Sterimol/B4: 7.51462	Sterimol/L: 18.3368

Surface and Volume Properties
Accessible surface: 663.032	Positive charged surface: 498.984	Negative charged surface: 164.048	Volume: 356.375
Hydrophobic surface: 538.035	Hydrophilic surface: 124.997

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

MMs00789885
CHEMBRIDGE-ZINC04812045