MMsINC Database Search


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MMsINC code: MMs00465724

Type: Neutral
Formula: C₁₆H₁₈O

SMILES:

OC(c1c(cc(cc1C)C)C)c1ccccc1

InChI:

InChI=1/C16H18O/c1-11-9-12(2)15(13(3)10-11)16(17)14-7-5-4-6-8-14/h4-10,16-17H,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.174 kcal/mol

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

Topological Properties
Globularity: 0.157575	Sterimol/B1: 2.49703	Sterimol/B2: 3.82907	Sterimol/B3: 4.05071
Sterimol/B4: 6.3084	Sterimol/L: 12.5832

Surface and Volume Properties
Accessible surface: 448.961	Positive charged surface: 267.869	Negative charged surface: 181.092	Volume: 243.75
Hydrophobic surface: 423.924	Hydrophilic surface: 25.037

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.