MMsINC Database Search


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MMsINC code: MMs02859324

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

O(C(C(O)C)(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C16H18O2/c1-13(17)16(18-2,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,17H,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.78 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -3.39365	SlogP: 3.2689	Reactive groups: 0

Topological Properties
Globularity: 0.376189	Sterimol/B1: 2.55008	Sterimol/B2: 3.25111	Sterimol/B3: 4.95195
Sterimol/B4: 6.88062	Sterimol/L: 11.676

Surface and Volume Properties
Accessible surface: 453.724	Positive charged surface: 296.026	Negative charged surface: 157.698	Volume: 251.25
Hydrophobic surface: 406.676	Hydrophilic surface: 47.048

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.