MMsINC Database Search


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MMsINC code: MMs00793928

Type: Neutral
Formula: C₁₈H₁₉NO₆

SMILES:

O(C)c1ccccc1CC(=O)Nc1cc(OC)c(OC)cc1C(O)=O

InChI:

InChI=1/C18H19NO6/c1-23-14-7-5-4-6-11(14)8-17(20)19-13-10-16(25-3)15(24-2)9-12(13)18(21)22/h4-7,9-10H,8H2,1-3H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.494 kcal/mol

Physical Properties
Molecular Weight: 345.351 g/mol	logS: -3.53688	SlogP: 2.59177	Reactive groups: 0

Topological Properties
Globularity: 0.124525	Sterimol/B1: 2.16134	Sterimol/B2: 3.66198	Sterimol/B3: 6.34103
Sterimol/B4: 8.09378	Sterimol/L: 16.2405

Surface and Volume Properties
Accessible surface: 600.406	Positive charged surface: 455.791	Negative charged surface: 144.615	Volume: 318.875
Hydrophobic surface: 472.974	Hydrophilic surface: 127.432

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

MMs00793929
CHEMBRIDGE-ZINC04825589