MMsINC Database Search


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MMsINC code: MMs02489786

Type: Neutral
Formula: C₁₉H₁₈O₃

SMILES:

O(CC)C(=O)/C(=C/c1ccc(cc1)-c1ccccc1)/C(=O)C

InChI:

InChI=1/C19H18O3/c1-3-22-19(21)18(14(2)20)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5864 kcal/mol

Physical Properties
Molecular Weight: 294.35 g/mol	logS: -5.37432	SlogP: 3.8891	Reactive groups: 1

Topological Properties
Globularity: 0.0863917	Sterimol/B1: 2.31609	Sterimol/B2: 2.53065	Sterimol/B3: 4.96584
Sterimol/B4: 7.58446	Sterimol/L: 16.5336

Surface and Volume Properties
Accessible surface: 556.407	Positive charged surface: 298.142	Negative charged surface: 249.041	Volume: 297.25
Hydrophobic surface: 466.763	Hydrophilic surface: 89.644

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.