MMsINC Database Search


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MMsINC code: MMs01611038

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

o1c(ccc1C)CN(C(=O)C1c2c(Oc3c1cccc3)cccc2)C

InChI:

InChI=1/C21H19NO3/c1-14-11-12-15(24-14)13-22(2)21(23)20-16-7-3-5-9-18(16)25-19-10-6-4-8-17(19)20/h3-12,20H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0862 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -5.51076	SlogP: 4.75062	Reactive groups: 0

Topological Properties
Globularity: 0.131872	Sterimol/B1: 3.8216	Sterimol/B2: 4.06325	Sterimol/B3: 4.84693
Sterimol/B4: 6.57535	Sterimol/L: 16.0223

Surface and Volume Properties
Accessible surface: 579.666	Positive charged surface: 345.858	Negative charged surface: 233.808	Volume: 326.375
Hydrophobic surface: 550.485	Hydrophilic surface: 29.181

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.