MMsINC Database Search


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MMsINC code: MMs00007856

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)C=C

InChI:

InChI=1/C16H16O2/c1-3-13-9-10-15(16(11-13)17-2)18-12-14-7-5-4-6-8-14/h3-11H,1,12H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0617 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -4.35023	SlogP: 4.1836	Reactive groups: 0

Topological Properties
Globularity: 0.0584029	Sterimol/B1: 2.4323	Sterimol/B2: 3.61628	Sterimol/B3: 3.62107
Sterimol/B4: 7.59855	Sterimol/L: 16.0654

Surface and Volume Properties
Accessible surface: 511.677	Positive charged surface: 312.156	Negative charged surface: 199.521	Volume: 255.625
Hydrophobic surface: 458.733	Hydrophilic surface: 52.944

Pharmacophoric Properties
Hydrogen bond donors: 0	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.