MMsINC Database Search


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MMsINC code: MMs01378479

Type: Neutral
Formula: C₁₉H₁₈O₃

SMILES:

O1C\C(=C\c2ccccc2OC(C)C)\C(=O)c2c1cccc2

InChI:

InChI=1/C19H18O3/c1-13(2)22-17-9-5-3-7-14(17)11-15-12-21-18-10-6-4-8-16(18)19(15)20/h3-11,13H,12H2,1-2H3/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.897 kcal/mol

Physical Properties
Molecular Weight: 294.35 g/mol	logS: -4.87712	SlogP: 4.1325	Reactive groups: 1

Topological Properties
Globularity: 0.121651	Sterimol/B1: 2.32995	Sterimol/B2: 3.71427	Sterimol/B3: 3.91438
Sterimol/B4: 7.35658	Sterimol/L: 15.6052

Surface and Volume Properties
Accessible surface: 538.479	Positive charged surface: 345.314	Negative charged surface: 193.165	Volume: 291.125
Hydrophobic surface: 460.664	Hydrophilic surface: 77.815

Pharmacophoric Properties
Hydrogen bond donors: 0	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.