MMsINC Database Search


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MMsINC code: MMs01412061

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C(=O)c1ccc(cc1)C)CC(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C18H19NO3/c1-12-4-7-15(8-5-12)18(21)22-11-17(20)19-16-9-6-13(2)14(3)10-16/h4-10H,11H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5744 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -5.1848	SlogP: 3.40736	Reactive groups: 0

Topological Properties
Globularity: 0.0161082	Sterimol/B1: 2.77014	Sterimol/B2: 2.86134	Sterimol/B3: 3.33295
Sterimol/B4: 5.97419	Sterimol/L: 18.696

Surface and Volume Properties
Accessible surface: 585.507	Positive charged surface: 350.987	Negative charged surface: 234.52	Volume: 299.375
Hydrophobic surface: 499.821	Hydrophilic surface: 85.686

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.