MMsINC Database Search


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MMsINC code: MMs02489737

Type: Neutral
Formula: C₁₇H₁₆O₂

SMILES:

Oc1ccccc1\C=C/C(=O)c1ccc(cc1C)C

InChI:

InChI=1/C17H16O2/c1-12-7-9-15(13(2)11-12)17(19)10-8-14-5-3-4-6-16(14)18/h3-11,18H,1-2H3/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.879 kcal/mol

Physical Properties
Molecular Weight: 252.313 g/mol	logS: -4.5494	SlogP: 3.90514	Reactive groups: 1

Topological Properties
Globularity: 0.0540254	Sterimol/B1: 3.36235	Sterimol/B2: 3.42006	Sterimol/B3: 4.13947
Sterimol/B4: 4.50903	Sterimol/L: 14.7352

Surface and Volume Properties
Accessible surface: 481.649	Positive charged surface: 288.284	Negative charged surface: 193.365	Volume: 257.25
Hydrophobic surface: 431.595	Hydrophilic surface: 50.054

Pharmacophoric Properties
Hydrogen bond donors: 1	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.