MMsINC Database Search


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

MMsINC code: MMs03441203

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

O(C)c1ccccc1CNCC(O)c1cc(O)ccc1

InChI:

InChI=1/C16H19NO3/c1-20-16-8-3-2-5-13(16)10-17-11-15(19)12-6-4-7-14(18)9-12/h2-9,15,17-19H,10-11H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7529 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -2.37917	SlogP: 2.5859	Reactive groups: 0

Topological Properties
Globularity: 0.0374145	Sterimol/B1: 2.3573	Sterimol/B2: 3.13408	Sterimol/B3: 3.60858
Sterimol/B4: 7.20724	Sterimol/L: 16.3491

Surface and Volume Properties
Accessible surface: 545.443	Positive charged surface: 361.053	Negative charged surface: 184.389	Volume: 274.125
Hydrophobic surface: 435.16	Hydrophilic surface: 110.283

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

MMs03441204
PUBCHEM-ZINC05911583