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MMsINC code: MMs00794467

Type: Neutral
Formula: C₁₈H₁₉NO₇

SMILES:

O(C)c1cc(OC)ccc1C(=O)Nc1cc(OC)c(OC)cc1C(O)=O

InChI:

InChI=1/C18H19NO7/c1-23-10-5-6-11(14(7-10)24-2)17(20)19-13-9-16(26-4)15(25-3)8-12(13)18(21)22/h5-9H,1-4H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.085 kcal/mol

Physical Properties
Molecular Weight: 361.35 g/mol	logS: -3.52579	SlogP: 2.6715	Reactive groups: 0

Topological Properties
Globularity: 0.032215	Sterimol/B1: 2.91847	Sterimol/B2: 3.90709	Sterimol/B3: 4.0247
Sterimol/B4: 7.72392	Sterimol/L: 18.1469

Surface and Volume Properties
Accessible surface: 608.67	Positive charged surface: 480.511	Negative charged surface: 128.159	Volume: 325.875
Hydrophobic surface: 472.843	Hydrophilic surface: 135.827

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

MMs00794468
CHEMBRIDGE-ZINC04828634