MMsINC Database Search


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MMsINC code: MMs02677276

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O1CC(N(C(=O)CC(C)c2ccccc2)C1=O)c1ccccc1

InChI:

InChI=1/C19H19NO3/c1-14(15-8-4-2-5-9-15)12-18(21)20-17(13-23-19(20)22)16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3/t14-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8441 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.2645	SlogP: 3.9958	Reactive groups: 0

Topological Properties
Globularity: 0.113435	Sterimol/B1: 2.06343	Sterimol/B2: 4.66645	Sterimol/B3: 4.96805
Sterimol/B4: 5.83034	Sterimol/L: 15.4252

Surface and Volume Properties
Accessible surface: 557.361	Positive charged surface: 330.955	Negative charged surface: 226.405	Volume: 305.75
Hydrophobic surface: 469.019	Hydrophilic surface: 88.342

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.