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


ACDBLOCKS-ZINC03676839

 MMsINC code: MMs00001285
Type: Neutral
Formula: C10H13NO3
SMILES:   O(C)c1ccc(cc1C)C(N)C(O)=O
InChI:   InChI=1/C10H13NO3/c1-6-5-7(9(11)10(12)13)3-4-8(6)14-2/h3-5,9H,11H2,1-2H3,(H,12,13)/t9-/m1/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)=62.7734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.218 g/mol  logS: -1.25649  SlogP: 1.18352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136142  Sterimol/B1: 2.19122  Sterimol/B2: 3.30942  Sterimol/B3: 4.02972
  Sterimol/B4: 6.09771  Sterimol/L: 11.6171 
 
 Surface and Volume Properties
  Accessible surface: 402.403  Positive charged surface: 278.069  Negative charged surface: 124.333  Volume: 187.625
  Hydrophobic surface: 254.608  Hydrophilic surface: 147.795
 
 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


MMs00001286
ACDBLOCKS-ZINC03676839