MMsINC Database Search


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MMsINC code: MMs00575691

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

O(C(C=C)c1ccccc1)c1cc(ccc1)C=O

InChI:

InChI=1/C16H14O2/c1-2-16(14-8-4-3-5-9-14)18-15-10-6-7-13(11-15)12-17/h2-12,16H,1H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6143 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -3.7055	SlogP: 3.9007	Reactive groups: 1

Topological Properties
Globularity: 0.122767	Sterimol/B1: 2.32922	Sterimol/B2: 2.54584	Sterimol/B3: 5.70003
Sterimol/B4: 5.75964	Sterimol/L: 14.765

Surface and Volume Properties
Accessible surface: 478.035	Positive charged surface: 271.569	Negative charged surface: 206.465	Volume: 244.125
Hydrophobic surface: 379.958	Hydrophilic surface: 98.077

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.