MMsINC Database Search


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MMsINC code: MMs01828293

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C(=O)CC(CNC(=O)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C18H19NO3/c1-22-17(20)12-16(14-8-4-2-5-9-14)13-19-18(21)15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.924 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.52503	SlogP: 2.7633	Reactive groups: 1

Topological Properties
Globularity: 0.0636214	Sterimol/B1: 2.34589	Sterimol/B2: 2.94123	Sterimol/B3: 4.247
Sterimol/B4: 8.36301	Sterimol/L: 15.9673

Surface and Volume Properties
Accessible surface: 572.256	Positive charged surface: 359.627	Negative charged surface: 212.628	Volume: 297.25
Hydrophobic surface: 501.476	Hydrophilic surface: 70.78

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.