MMsINC Database Search


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MMsINC code: MMs01469213

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C(=O)c1ccccc1C)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H19NO3/c1-13-8-6-7-11-16(13)18(21)22-12-17(20)19-14(2)15-9-4-3-5-10-15/h3-11,14H,12H2,1-2H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.253 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.50821	SlogP: 3.12472	Reactive groups: 0

Topological Properties
Globularity: 0.0378353	Sterimol/B1: 1.995	Sterimol/B2: 3.56349	Sterimol/B3: 3.83307
Sterimol/B4: 6.78931	Sterimol/L: 18.0878

Surface and Volume Properties
Accessible surface: 574.129	Positive charged surface: 340.371	Negative charged surface: 233.757	Volume: 297.5
Hydrophobic surface: 489.193	Hydrophilic surface: 84.936

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.