MMsINC Database Search


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MMsINC code: MMs00946626

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O1c2c(ccc(O)c2C)C(C)=C(CCC(=O)NCc2occc2)C1=O

InChI:

InChI=1/C19H19NO5/c1-11-14-5-7-16(21)12(2)18(14)25-19(23)15(11)6-8-17(22)20-10-13-4-3-9-24-13/h3-5,7,9,21H,6,8,10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6621 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -4.36539	SlogP: 3.34912	Reactive groups: 0

Topological Properties
Globularity: 0.0617068	Sterimol/B1: 2.11108	Sterimol/B2: 3.67944	Sterimol/B3: 4.49624
Sterimol/B4: 6.98603	Sterimol/L: 18.7127

Surface and Volume Properties
Accessible surface: 603.547	Positive charged surface: 349.288	Negative charged surface: 254.259	Volume: 319.75
Hydrophobic surface: 446.81	Hydrophilic surface: 156.737

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.