MMsINC Database Search


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MMsINC code: MMs00594328

Type: Neutral
Formula: C₁₉H₁₈O₃

SMILES:

O1c2c(ccc(OC(C)C)c2)C(=O)C(c2ccccc2)=C1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9869 kcal/mol

Physical Properties
Molecular Weight: 294.35 g/mol	logS: -5.27024	SlogP: 4.4801	Reactive groups: 1

Topological Properties
Globularity: 0.0400973	Sterimol/B1: 2.48073	Sterimol/B2: 2.54689	Sterimol/B3: 4.01284
Sterimol/B4: 6.20475	Sterimol/L: 17.5264

Surface and Volume Properties
Accessible surface: 548.645	Positive charged surface: 326.414	Negative charged surface: 222.231	Volume: 292.375
Hydrophobic surface: 472.495	Hydrophilic surface: 76.15

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.