MMsINC Database Search


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MMsINC code: MMs02486691

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

OC(\C=C\C(O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H16O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-12,15-18H/b12-11+/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0767 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -3.22708	SlogP: 3.2008	Reactive groups: 0

Topological Properties
Globularity: 0.106877	Sterimol/B1: 2.67431	Sterimol/B2: 3.69298	Sterimol/B3: 3.99722
Sterimol/B4: 5.71564	Sterimol/L: 14.1106

Surface and Volume Properties
Accessible surface: 479.086	Positive charged surface: 263.03	Negative charged surface: 216.056	Volume: 247.875
Hydrophobic surface: 394.336	Hydrophilic surface: 84.75

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

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.