MMsINC Database Search


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MMsINC code: MMs00074738

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O1c2c(C=C(C(=O)NCc3ccc(OC)cc3)C1=O)cccc2OC

InChI:

InChI=1/C19H17NO5/c1-23-14-8-6-12(7-9-14)11-20-18(21)15-10-13-4-3-5-16(24-2)17(13)25-19(15)22/h3-10H,11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.223 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -4.82182	SlogP: 2.589	Reactive groups: 0

Topological Properties
Globularity: 0.0330148	Sterimol/B1: 3.00886	Sterimol/B2: 3.51387	Sterimol/B3: 4.51513
Sterimol/B4: 7.08268	Sterimol/L: 18.0666

Surface and Volume Properties
Accessible surface: 604.65	Positive charged surface: 398.993	Negative charged surface: 205.657	Volume: 313.5
Hydrophobic surface: 487.737	Hydrophilic surface: 116.913

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.