MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01224881

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C(=O)c1cc(C)c(cc1)C)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C18H19NO3/c1-12-4-8-16(9-5-12)19-17(20)11-22-18(21)15-7-6-13(2)14(3)10-15/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)=87.138 kcal/mol

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

Topological Properties
Globularity: 0.0118839	Sterimol/B1: 2.73669	Sterimol/B2: 2.77759	Sterimol/B3: 2.92374
Sterimol/B4: 5.8031	Sterimol/L: 18.8402

Surface and Volume Properties
Accessible surface: 583.1	Positive charged surface: 352.892	Negative charged surface: 230.209	Volume: 298.375
Hydrophobic surface: 499.203	Hydrophilic surface: 83.897

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.