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


KEYORGANICS-ZINC04107598

 MMsINC code: MMs02123840
Type: Neutral
Formula: C12H13NO3
SMILES:   O=C1N(CC1(C)C)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C12H13NO3/c1-12(2)7-13(11(12)16)9-5-3-8(4-6-9)10(14)15/h3-6H,7H2,1-2H3,(H,14,15)

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)=37.7361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.24 g/mol  logS: -1.88468  SlogP: 1.7576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646462  Sterimol/B1: 2.3432  Sterimol/B2: 3.56396  Sterimol/B3: 3.95809
  Sterimol/B4: 4.89859  Sterimol/L: 13.7599 
 
 Surface and Volume Properties
  Accessible surface: 431.601  Positive charged surface: 231.802  Negative charged surface: 172.303  Volume: 210.125
  Hydrophobic surface: 259.71  Hydrophilic surface: 171.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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


MMs02123841
KEYORGANICS-ZINC04107598