MMsINC Database Search


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MMsINC code: MMs02119905

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(C(=O)C1CN(CC1C(=O)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C19H19NO3/c1-23-19(22)17-13-20(15-10-6-3-7-11-15)12-16(17)18(21)14-8-4-2-5-9-14/h2-11,16-17H,12-13H2,1H3/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.333 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -3.48151	SlogP: 2.7949	Reactive groups: 0

Topological Properties
Globularity: 0.100314	Sterimol/B1: 2.3015	Sterimol/B2: 2.38561	Sterimol/B3: 5.01662
Sterimol/B4: 6.51782	Sterimol/L: 16.2469

Surface and Volume Properties
Accessible surface: 536.884	Positive charged surface: 342.314	Negative charged surface: 194.57	Volume: 304.75
Hydrophobic surface: 475.929	Hydrophilic surface: 60.955

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

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.