MMsINC Database Search


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MMsINC code: MMs01440990

Type: Neutral
Formula: C₁₉H₁₇NO₆

SMILES:

O1c2cc(ccc2OC1)\C=C\C(OCC(=O)Nc1cc(OC)ccc1)=O

InChI:

InChI=1/C19H17NO6/c1-23-15-4-2-3-14(10-15)20-18(21)11-24-19(22)8-6-13-5-7-16-17(9-13)26-12-25-16/h2-10H,11-12H2,1H3,(H,20,21)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.211 kcal/mol

Physical Properties
Molecular Weight: 355.346 g/mol	logS: -4.27434	SlogP: 2.619	Reactive groups: 0

Topological Properties
Globularity: 0.0103439	Sterimol/B1: 2.1784	Sterimol/B2: 3.81433	Sterimol/B3: 3.99302
Sterimol/B4: 4.58178	Sterimol/L: 23.404

Surface and Volume Properties
Accessible surface: 637.917	Positive charged surface: 409.217	Negative charged surface: 228.7	Volume: 324.875
Hydrophobic surface: 481.273	Hydrophilic surface: 156.644

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.