MMsINC Database Search


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MMsINC code: MMs00583573

Type: Neutral
Formula: C₁₉H₂₃NO₃

SMILES:

O(C)c1cc(ccc1OC)CC(=O)Nc1c(cccc1C)CC

InChI:

InChI=1/C19H23NO3/c1-5-15-8-6-7-13(2)19(15)20-18(21)12-14-9-10-16(22-3)17(11-14)23-4/h6-11H,5,12H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.042 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -4.35326	SlogP: 3.75576	Reactive groups: 0

Topological Properties
Globularity: 0.0960157	Sterimol/B1: 2.45011	Sterimol/B2: 3.63643	Sterimol/B3: 3.97527
Sterimol/B4: 8.31739	Sterimol/L: 15.526

Surface and Volume Properties
Accessible surface: 575.477	Positive charged surface: 415.47	Negative charged surface: 160.007	Volume: 321.375
Hydrophobic surface: 512.933	Hydrophilic surface: 62.544

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.