MMsINC Database Search


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

MMsINC code: MMs00484483

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(Cc1ccccc1)CC(NCc1ccccc1)C(O)=O

InChI:

InChI=1/C17H19NO3/c19-17(20)16(18-11-14-7-3-1-4-8-14)13-21-12-15-9-5-2-6-10-15/h1-10,16,18H,11-13H2,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.125 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.03176	SlogP: 2.979	Reactive groups: 0

Topological Properties
Globularity: 0.130971	Sterimol/B1: 2.91481	Sterimol/B2: 3.66614	Sterimol/B3: 3.94942
Sterimol/B4: 7.70257	Sterimol/L: 14.5813

Surface and Volume Properties
Accessible surface: 568.258	Positive charged surface: 344.759	Negative charged surface: 223.5	Volume: 288.625
Hydrophobic surface: 467.518	Hydrophilic surface: 100.74

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.