MMsINC Database Search


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MMsINC code: MMs00676329

Type: Neutral
Formula: C₁₉H₁₉NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)\C=C\Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C19H19NO6/c1-24-16-10-13(11-17(25-2)18(16)26-3)15(21)8-9-20-14-6-4-12(5-7-14)19(22)23/h4-11,20H,1-3H3,(H,22,23)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.063 kcal/mol

Physical Properties
Molecular Weight: 357.362 g/mol	logS: -3.6737	SlogP: 3.2191	Reactive groups: 1

Topological Properties
Globularity: 0.00927828	Sterimol/B1: 2.16713	Sterimol/B2: 2.44623	Sterimol/B3: 3.16251
Sterimol/B4: 9.44392	Sterimol/L: 20.0018

Surface and Volume Properties
Accessible surface: 642.26	Positive charged surface: 432.16	Negative charged surface: 210.099	Volume: 329.25
Hydrophobic surface: 471.735	Hydrophilic surface: 170.525

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

MMs00676330
CHEMBRIDGE-ZINC01162226