MMsINC Database Search


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MMsINC code: MMs00498656

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

O(C(C=C)c1ccccc1)c1ccccc1C=O

InChI:

InChI=1/C16H14O2/c1-2-15(13-8-4-3-5-9-13)18-16-11-7-6-10-14(16)12-17/h2-12,15H,1H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7966 kcal/mol

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

Topological Properties
Globularity: 0.152262	Sterimol/B1: 2.4269	Sterimol/B2: 2.77702	Sterimol/B3: 5.79885
Sterimol/B4: 6.34025	Sterimol/L: 13.7816

Surface and Volume Properties
Accessible surface: 469.639	Positive charged surface: 255.844	Negative charged surface: 213.795	Volume: 245.375
Hydrophobic surface: 374.478	Hydrophilic surface: 95.161

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.