MMsINC Database Search


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MMsINC code: MMs00601284

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

o1c(ccc1C=C(C(=O)C)C(=O)C)-c1ccccc1

InChI:

InChI=1/C16H14O3/c1-11(17)15(12(2)18)10-14-8-9-16(19-14)13-6-4-3-5-7-13/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7205 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -4.69802	SlogP: 3.508	Reactive groups: 1

Topological Properties
Globularity: 0.0235648	Sterimol/B1: 2.34659	Sterimol/B2: 2.82024	Sterimol/B3: 3.89873
Sterimol/B4: 7.10479	Sterimol/L: 14.7724

Surface and Volume Properties
Accessible surface: 478.934	Positive charged surface: 246.19	Negative charged surface: 232.744	Volume: 251.75
Hydrophobic surface: 414.413	Hydrophilic surface: 64.521

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.