MMsINC Database Search


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MMsINC code: MMs03545974

Type: Neutral
Formula: C₁₆H₁₂O₃

SMILES:

O1C2C13c1c(cccc1-c1c3cccc1)C(O)C2O

InChI:

InChI=1/C16H12O3/c17-13-10-6-3-5-9-8-4-1-2-7-11(8)16(12(9)10)15(19-16)14(13)18/h1-7,13-15,17-18H/t13-,14-,15+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1706 kcal/mol

Physical Properties
Molecular Weight: 252.269 g/mol	logS: -3.91602	SlogP: 2.1243	Reactive groups: 1

Topological Properties
Globularity: 0.0623252	Sterimol/B1: 3.36799	Sterimol/B2: 3.39314	Sterimol/B3: 4.916
Sterimol/B4: 4.93878	Sterimol/L: 12.3903

Surface and Volume Properties
Accessible surface: 431.917	Positive charged surface: 228.735	Negative charged surface: 191.908	Volume: 232.875
Hydrophobic surface: 329.99	Hydrophilic surface: 101.927

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.