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


ACROSORGANICS-ZINC02384831

 MMsINC code: MMs00013501
Type: Neutral
Formula: C8H17NO3
SMILES:   OC(C(N)CC(C)C)CC(O)=O
InChI:   InChI=1/C8H17NO3/c1-5(2)3-6(9)7(10)4-8(11)12/h5-7,10H,3-4,9H2,1-2H3,(H,11,12)/t6-,7-/m0/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)=18.3596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.228 g/mol  logS: -0.51654  SlogP: 0.1954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121142  Sterimol/B1: 2.67503  Sterimol/B2: 2.77226  Sterimol/B3: 4.1176
  Sterimol/B4: 4.31103  Sterimol/L: 13.1074 
 
 Surface and Volume Properties
  Accessible surface: 388.131  Positive charged surface: 269.066  Negative charged surface: 119.065  Volume: 177
  Hydrophobic surface: 181.312  Hydrophilic surface: 206.819
 
 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.