MMsINC Database Search


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MMsINC code: MMs02550890

Type: Neutral
Formula: C₁₆H₁₈O

SMILES:

OC(c1cc(cc(c1)C)C)c1ccc(cc1)C

InChI:

InChI=1/C16H18O/c1-11-4-6-14(7-5-11)16(17)15-9-12(2)8-13(3)10-15/h4-10,16-17H,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8194 kcal/mol

Physical Properties
Molecular Weight: 226.319 g/mol	logS: -4.34556	SlogP: 3.78906	Reactive groups: 0

Topological Properties
Globularity: 0.152959	Sterimol/B1: 2.54225	Sterimol/B2: 4.64269	Sterimol/B3: 4.79013
Sterimol/B4: 5.89461	Sterimol/L: 12.9785

Surface and Volume Properties
Accessible surface: 480.15	Positive charged surface: 279.772	Negative charged surface: 200.377	Volume: 247.75
Hydrophobic surface: 442.289	Hydrophilic surface: 37.861

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.