MMsINC Database Search


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MMsINC code: MMs00465737

Type: Neutral
Formula: C₁₅H₁₆O

SMILES:

OC(c1cc(ccc1C)C)c1ccccc1

InChI:

InChI=1/C15H16O/c1-11-8-9-12(2)14(10-11)15(16)13-6-4-3-5-7-13/h3-10,15-16H,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8542 kcal/mol

Physical Properties
Molecular Weight: 212.292 g/mol	logS: -3.87164	SlogP: 3.48064	Reactive groups: 0

Topological Properties
Globularity: 0.160735	Sterimol/B1: 2.79553	Sterimol/B2: 2.82533	Sterimol/B3: 4.63772
Sterimol/B4: 6.74236	Sterimol/L: 12.0477

Surface and Volume Properties
Accessible surface: 435.327	Positive charged surface: 239.262	Negative charged surface: 196.065	Volume: 227.875
Hydrophobic surface: 398.903	Hydrophilic surface: 36.424

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.