MMsINC Database Search


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

MMsINC code: MMs01233762

Type: Neutral
Formula: C₁₆H₁₆NO₃-

SMILES:

O(CC)c1ccc(cc1)CNc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C16H17NO3/c1-2-20-15-8-6-12(7-9-15)11-17-14-5-3-4-13(10-14)16(18)19/h3-10,17H,2,11H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8466 kcal/mol

Physical Properties
Molecular Weight: 270.308 g/mol	logS: -3.55668	SlogP: 2.3273	Reactive groups: 0

Topological Properties
Globularity: 0.0450061	Sterimol/B1: 3.50774	Sterimol/B2: 3.94473	Sterimol/B3: 4.41856
Sterimol/B4: 4.68102	Sterimol/L: 17.8507

Surface and Volume Properties
Accessible surface: 537.408	Positive charged surface: 310.095	Negative charged surface: 227.313	Volume: 268.25
Hydrophobic surface: 402.649	Hydrophilic surface: 134.759

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01233763
ENAMINE-ZINC00582196