MMsINC Database Search


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MMsINC code: MMs03321650

Type: Neutral
Formula: C₁₆H₁₈O₃

SMILES:

O(CC(O)CO)c1ccccc1Cc1ccccc1

InChI:

InChI=1/C16H18O3/c17-11-15(18)12-19-16-9-5-4-8-14(16)10-13-6-2-1-3-7-13/h1-9,15,17-18H,10-12H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4858 kcal/mol

Physical Properties
Molecular Weight: 258.317 g/mol	logS: -2.83311	SlogP: 2.00937	Reactive groups: 0

Topological Properties
Globularity: 0.100215	Sterimol/B1: 2.15984	Sterimol/B2: 2.30995	Sterimol/B3: 4.56769
Sterimol/B4: 8.80556	Sterimol/L: 13.9257

Surface and Volume Properties
Accessible surface: 495.957	Positive charged surface: 318.149	Negative charged surface: 177.809	Volume: 263.375
Hydrophobic surface: 413.045	Hydrophilic surface: 82.912

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.