MMsINC Database Search


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MMsINC code: MMs00840637

Type: Neutral
Formula: C₁₇H₁₆O₂

SMILES:

OC(CC#CC(O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H16O2/c18-16(14-8-3-1-4-9-14)12-7-13-17(19)15-10-5-2-6-11-15/h1-6,8-11,16-19H,12H2/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6814 kcal/mol

Physical Properties
Molecular Weight: 252.313 g/mol	logS: -3.53142	SlogP: 3.03811	Reactive groups: 0

Topological Properties
Globularity: 0.0738773	Sterimol/B1: 2.83375	Sterimol/B2: 3.51628	Sterimol/B3: 3.92085
Sterimol/B4: 4.75378	Sterimol/L: 16.3676

Surface and Volume Properties
Accessible surface: 526.606	Positive charged surface: 293.641	Negative charged surface: 232.966	Volume: 264.5
Hydrophobic surface: 422.554	Hydrophilic surface: 104.052

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.