MMsINC Database Search


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MMsINC code: MMs00504652

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O1N=C(\C(=C/c2cc(OC)c(OC)c(OC)c2)\C1=O)c1ccccc1

InChI:

InChI=1/C19H17NO5/c1-22-15-10-12(11-16(23-2)18(15)24-3)9-14-17(20-25-19(14)21)13-7-5-4-6-8-13/h4-11H,1-3H3/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.289 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -5.20815	SlogP: 3.0569	Reactive groups: 0

Topological Properties
Globularity: 0.304836	Sterimol/B1: 2.54138	Sterimol/B2: 3.58609	Sterimol/B3: 5.04888
Sterimol/B4: 7.89609	Sterimol/L: 12.6358

Surface and Volume Properties
Accessible surface: 529.691	Positive charged surface: 371.894	Negative charged surface: 157.798	Volume: 313.875
Hydrophobic surface: 427.69	Hydrophilic surface: 102.001

Pharmacophoric Properties
Hydrogen bond donors: 0	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.