MMsINC Database Search


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MMsINC code: MMs03522209

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

O1C2Cc3c(C(O)C12O)c(c1c(c2c(cc1)cccc2)c3)C

InChI:

InChI=1/C19H16O3/c1-10-13-7-6-11-4-2-3-5-14(11)15(13)8-12-9-16-19(21,22-16)18(20)17(10)12/h2-8,16,18,20-21H,9H2,1H3/t16-,18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.326 kcal/mol

Physical Properties
Molecular Weight: 292.334 g/mol	logS: -5.71435	SlogP: 3.07379	Reactive groups: 1

Topological Properties
Globularity: 0.0435879	Sterimol/B1: 2.13885	Sterimol/B2: 3.50912	Sterimol/B3: 3.51709
Sterimol/B4: 7.33766	Sterimol/L: 14.8432

Surface and Volume Properties
Accessible surface: 489.013	Positive charged surface: 262.58	Negative charged surface: 205.299	Volume: 276.625
Hydrophobic surface: 377.095	Hydrophilic surface: 111.918

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

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.