MMsINC Database Search


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MMsINC code: MMs01367547

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)Cc1ccc(cc1)-c1ccccc1)CC(=O)NC(C)C

InChI:

InChI=1/C19H21NO3/c1-14(2)20-18(21)13-23-19(22)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0474 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -5.08145	SlogP: 2.96387	Reactive groups: 1

Topological Properties
Globularity: 0.0381219	Sterimol/B1: 2.52108	Sterimol/B2: 2.6393	Sterimol/B3: 4.97039
Sterimol/B4: 5.1401	Sterimol/L: 20.863

Surface and Volume Properties
Accessible surface: 613.766	Positive charged surface: 373.178	Negative charged surface: 230.868	Volume: 316.75
Hydrophobic surface: 490.03	Hydrophilic surface: 123.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.