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


PUBCHEM-ZINC04203976

 MMsINC code: MMs03099920
Type: Neutral
Formula: C7H13NO3
SMILES:   OC(=O)C1(CNCC1CO)C
InChI:   InChI=1/C7H13NO3/c1-7(6(10)11)4-8-2-5(7)3-9/h5,8-9H,2-4H2,1H3,(H,10,11)/t5-,7-/m1/s1

Download   format file 
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)=25.0337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: 0.6658  SlogP: -0.711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.497344  Sterimol/B1: 2.15964  Sterimol/B2: 3.72735  Sterimol/B3: 4.71856
  Sterimol/B4: 4.83637  Sterimol/L: 9.12725 
 
 Surface and Volume Properties
  Accessible surface: 330.619  Positive charged surface: 255.563  Negative charged surface: 75.0568  Volume: 151.125
  Hydrophobic surface: 163.27  Hydrophilic surface: 167.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.