MMsINC Database Search


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MMsINC code: MMs00618215

Type: Neutral
Formula: C₁₉H₁₈O₃

SMILES:

O1c2c(ccc(OCc3ccccc3)c2)C(C)=C(CC)C1=O

InChI:

InChI=1/C19H18O3/c1-3-16-13(2)17-10-9-15(11-18(17)22-19(16)20)21-12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1299 kcal/mol

Physical Properties
Molecular Weight: 294.35 g/mol	logS: -5.45185	SlogP: 4.6345	Reactive groups: 0

Topological Properties
Globularity: 0.0433068	Sterimol/B1: 2.74781	Sterimol/B2: 3.97356	Sterimol/B3: 4.48999
Sterimol/B4: 4.58224	Sterimol/L: 18.416

Surface and Volume Properties
Accessible surface: 551.556	Positive charged surface: 318.608	Negative charged surface: 232.948	Volume: 293.75
Hydrophobic surface: 466.049	Hydrophilic surface: 85.507

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.