MMsINC Database Search


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MMsINC code: MMs03522353

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

O1C2C1c1c(ccc3c1cc1c(cccc1)c3C)C(O)C2O

InChI:

InChI=1/C19H16O3/c1-9-11-5-3-2-4-10(11)8-14-12(9)6-7-13-15(14)18-19(22-18)17(21)16(13)20/h2-8,16-21H,1H3/t16-,17+,18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.675 kcal/mol

Physical Properties
Molecular Weight: 292.334 g/mol	logS: -5.59692	SlogP: 3.34022	Reactive groups: 1

Topological Properties
Globularity: 0.0563063	Sterimol/B1: 2.18171	Sterimol/B2: 3.65173	Sterimol/B3: 3.7233
Sterimol/B4: 7.44697	Sterimol/L: 14.2287

Surface and Volume Properties
Accessible surface: 490.763	Positive charged surface: 281.707	Negative charged surface: 187.937	Volume: 279
Hydrophobic surface: 383.181	Hydrophilic surface: 107.582

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.