MMsINC Database Search


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MMsINC code: MMs02672742

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

O(CC(O)C)c1ccccc1Cc1ccccc1

InChI:

InChI=1/C16H18O2/c1-13(17)12-18-16-10-6-5-9-15(16)11-14-7-3-2-4-8-14/h2-10,13,17H,11-12H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8809 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -3.36286	SlogP: 3.03697	Reactive groups: 0

Topological Properties
Globularity: 0.127217	Sterimol/B1: 2.64173	Sterimol/B2: 3.81797	Sterimol/B3: 4.081
Sterimol/B4: 7.1905	Sterimol/L: 13.0775

Surface and Volume Properties
Accessible surface: 489.582	Positive charged surface: 303	Negative charged surface: 186.582	Volume: 256.375
Hydrophobic surface: 422.765	Hydrophilic surface: 66.817

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.