MMsINC Database Search


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MMsINC code: MMs01728169

Type: Neutral
Formula: C₁₆H₁₄O

SMILES:

O=C(\C=C(\C)/c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H14O/c1-13(14-8-4-2-5-9-14)12-16(17)15-10-6-3-7-11-15/h2-12H,1H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.245 kcal/mol

Physical Properties
Molecular Weight: 222.287 g/mol	logS: -4.29391	SlogP: 3.9728	Reactive groups: 1

Topological Properties
Globularity: 0.0599735	Sterimol/B1: 1.969	Sterimol/B2: 3.3428	Sterimol/B3: 3.48908
Sterimol/B4: 6.75764	Sterimol/L: 14.6449

Surface and Volume Properties
Accessible surface: 462.592	Positive charged surface: 252.731	Negative charged surface: 209.861	Volume: 235.375
Hydrophobic surface: 439.279	Hydrophilic surface: 23.313

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.