MMsINC Database Search


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MMsINC code: MMs01328225

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(C(=O)c1ccccc1)CC(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C19H19NO3/c21-18(13-23-19(22)15-8-2-1-3-9-15)20-17-12-6-10-14-7-4-5-11-16(14)17/h1-5,7-9,11,17H,6,10,12-13H2,(H,20,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6444 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.60794	SlogP: 3.13267	Reactive groups: 0

Topological Properties
Globularity: 0.0510131	Sterimol/B1: 3.01956	Sterimol/B2: 4.33132	Sterimol/B3: 4.67328
Sterimol/B4: 5.1716	Sterimol/L: 17.2485

Surface and Volume Properties
Accessible surface: 574.117	Positive charged surface: 348.507	Negative charged surface: 225.61	Volume: 304
Hydrophobic surface: 496.887	Hydrophilic surface: 77.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.