MMsINC Database Search


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MMsINC code: MMs03378847

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

O1C2C1c1c(ccc3c1c(cc1c3cccc1)C)C(O)C2O

InChI:

InChI=1/C19H16O3/c1-9-8-10-4-2-3-5-11(10)12-6-7-13-15(14(9)12)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)=139.891 kcal/mol

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

Topological Properties
Globularity: 0.0612723	Sterimol/B1: 2.37264	Sterimol/B2: 3.4858	Sterimol/B3: 3.91435
Sterimol/B4: 7.52402	Sterimol/L: 14.2039

Surface and Volume Properties
Accessible surface: 480.71	Positive charged surface: 266.657	Negative charged surface: 192.64	Volume: 276
Hydrophobic surface: 378.358	Hydrophilic surface: 102.352

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.