logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC06230409

 MMsINC code: MMs03625353
Type: Ionized
Formula: C12H17NO3
SMILES:   O(C)c1ccc(cc1)CC1[NH2+]CC(O)C1[O-]
InChI:   InChI=1/C12H16NO3/c1-16-9-4-2-8(3-5-9)6-10-12(15)11(14)7-13-10/h2-5,10-14H,6-7H2,1H3/q-1/p+1/t10-,11+,12-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=44.0884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.272 g/mol  logS: -1.02812  SlogP: -0.65673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080334  Sterimol/B1: 2.68893  Sterimol/B2: 3.69203  Sterimol/B3: 3.90672
  Sterimol/B4: 4.14908  Sterimol/L: 14.7612 
 
 Surface and Volume Properties
  Accessible surface: 440.551  Positive charged surface: 310.074  Negative charged surface: 130.477  Volume: 219.875
  Hydrophobic surface: 321.561  Hydrophilic surface: 118.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03625352
PUBCHEM-ZINC06230409