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


NCID-ZINC01677443

 MMsINC code: MMs02312434
Type: Neutral
Formula: C10H17NO3
SMILES:   OC(=O)CC1CC(NC(=O)C)C1(C)C
InChI:   InChI=1/C10H17NO3/c1-6(12)11-8-4-7(5-9(13)14)10(8,2)3/h7-8H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t7-,8+/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)=26.7729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.25 g/mol  logS: -0.68048  SlogP: 1.0119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172487  Sterimol/B1: 3.18724  Sterimol/B2: 3.29925  Sterimol/B3: 3.74812
  Sterimol/B4: 5.56506  Sterimol/L: 12.8013 
 
 Surface and Volume Properties
  Accessible surface: 412.016  Positive charged surface: 223.072  Negative charged surface: 135.377  Volume: 198.125
  Hydrophobic surface: 242.243  Hydrophilic surface: 169.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02312435
NCID-ZINC01677443