MMsINC Database Search


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

MMsINC code: MMs00288215

Type: Ionized
Formula: C₁₂H₁₆NO₃-

SMILES:

O(CCC)c1ccc(cc1)C(N)(C(=O)[O-])C

InChI:

InChI=1/C12H17NO3/c1-3-8-16-10-6-4-9(5-7-10)12(2,13)11(14)15/h4-7H,3,8,13H2,1-2H3,(H,14,15)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7185 kcal/mol

Physical Properties
Molecular Weight: 222.264 g/mol	logS: -2.21266	SlogP: 0.7107	Reactive groups: 0

Topological Properties
Globularity: 0.0580392	Sterimol/B1: 3.5518	Sterimol/B2: 3.65495	Sterimol/B3: 4.07876
Sterimol/B4: 4.74444	Sterimol/L: 14.6212

Surface and Volume Properties
Accessible surface: 455.512	Positive charged surface: 285.971	Negative charged surface: 169.542	Volume: 224
Hydrophobic surface: 299.42	Hydrophilic surface: 156.092

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

Parent related molecule:

MMs00288214
ASINEX-ZINC03208111