MMsINC Database Search


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MMsINC code: MMs00847715

Type: Neutral
Formula: C₁₆H₁₈O₃

SMILES:

O(c1ccc(cc1)C(O)C)c1ccc(cc1)C(O)C

InChI:

InChI=1/C16H18O3/c1-11(17)13-3-7-15(8-4-13)19-16-9-5-14(6-10-16)12(2)18/h3-12,17-18H,1-2H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9516 kcal/mol

Physical Properties
Molecular Weight: 258.317 g/mol	logS: -3.36405	SlogP: 3.7765	Reactive groups: 0

Topological Properties
Globularity: 0.059215	Sterimol/B1: 2.65764	Sterimol/B2: 3.04638	Sterimol/B3: 4.33018
Sterimol/B4: 5.70116	Sterimol/L: 16.3216

Surface and Volume Properties
Accessible surface: 512.49	Positive charged surface: 329.291	Negative charged surface: 183.199	Volume: 260.5
Hydrophobic surface: 380.146	Hydrophilic surface: 132.344

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