MMsINC Database Search


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MMsINC code: MMs02864826

Type: Neutral
Formula: C₁₆H₁₈O

SMILES:

OC(CC(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C16H18O/c1-13(17)12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,16-17H,12H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.412 kcal/mol

Physical Properties
Molecular Weight: 226.319 g/mol	logS: -3.38881	SlogP: 3.5894	Reactive groups: 0

Topological Properties
Globularity: 0.281939	Sterimol/B1: 2.35435	Sterimol/B2: 3.70427	Sterimol/B3: 4.05441
Sterimol/B4: 8.62656	Sterimol/L: 11.8135

Surface and Volume Properties
Accessible surface: 458.549	Positive charged surface: 283.913	Negative charged surface: 174.637	Volume: 244.125
Hydrophobic surface: 414.871	Hydrophilic surface: 43.678

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.