MMsINC Database Search


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MMsINC code: MMs02369372

Type: Neutral
Formula: C₁₆H₁₆O

SMILES:

OC(C\C=C\c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H16O/c17-16(15-11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14/h1-12,16-17H,13H2/b10-7+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0613 kcal/mol

Physical Properties
Molecular Weight: 224.303 g/mol	logS: -3.62499	SlogP: 3.919	Reactive groups: 0

Topological Properties
Globularity: 0.0336186	Sterimol/B1: 2.688	Sterimol/B2: 3.22276	Sterimol/B3: 3.63552
Sterimol/B4: 3.92237	Sterimol/L: 16.4189

Surface and Volume Properties
Accessible surface: 488.429	Positive charged surface: 264.532	Negative charged surface: 223.898	Volume: 243.125
Hydrophobic surface: 442.046	Hydrophilic surface: 46.383

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