MMsINC Database Search


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MMsINC code: MMs02230856

Type: Neutral
Formula: C₁₆H₁₆O

SMILES:

O1C(C)(C1(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H16O/c1-15(13-9-5-3-6-10-13)16(2,17-15)14-11-7-4-8-12-14/h3-12H,1-2H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2108 kcal/mol

Physical Properties
Molecular Weight: 224.303 g/mol	logS: -4.07224	SlogP: 4.4704	Reactive groups: 1

Topological Properties
Globularity: 0.136156	Sterimol/B1: 2.25119	Sterimol/B2: 3.48049	Sterimol/B3: 4.26727
Sterimol/B4: 5.83171	Sterimol/L: 14.1177

Surface and Volume Properties
Accessible surface: 455.972	Positive charged surface: 260.441	Negative charged surface: 195.53	Volume: 241.375
Hydrophobic surface: 442.229	Hydrophilic surface: 13.743

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.