MMsINC Database Search


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MMsINC code: MMs02550373

Type: Neutral
Formula: C₁₆H₁₈O

SMILES:

OC(c1ccc(cc1)CC)c1ccc(cc1)C

InChI:

InChI=1/C16H18O/c1-3-13-6-10-15(11-7-13)16(17)14-8-4-12(2)5-9-14/h4-11,16-17H,3H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3802 kcal/mol

Physical Properties
Molecular Weight: 226.319 g/mol	logS: -4.38686	SlogP: 3.73459	Reactive groups: 0

Topological Properties
Globularity: 0.152316	Sterimol/B1: 1.985	Sterimol/B2: 3.55555	Sterimol/B3: 3.82335
Sterimol/B4: 6.8675	Sterimol/L: 14.0323

Surface and Volume Properties
Accessible surface: 477.119	Positive charged surface: 282.559	Negative charged surface: 194.561	Volume: 248.375
Hydrophobic surface: 415.757	Hydrophilic surface: 61.362

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.