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


NCID-ZINC05713926

 MMsINC code: MMs02488639
Type: Neutral
Formula: C18H30N2O7
SMILES:   O(C(C)(C)C)C(=O)CC(NC(OC(C)(C)C)=O)C(=O)NC1(CC1)C(OC)=O
InChI:   InChI=1/C18H30N2O7/c1-16(2,3)26-12(21)10-11(19-15(24)27-17(4,5)6)13(22)20-18(8-9-18)14(23)25-7/h11H,8-10H2,1-7H3,(H,19,24)(H,20,22)/t11-/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)=80.6792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.445 g/mol  logS: -3.2264  SlogP: 1.4333  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0923975  Sterimol/B1: 2.38625  Sterimol/B2: 3.36725  Sterimol/B3: 4.86064
  Sterimol/B4: 9.85323  Sterimol/L: 16.2933 
 
 Surface and Volume Properties
  Accessible surface: 652.847  Positive charged surface: 456.234  Negative charged surface: 196.612  Volume: 374.5
  Hydrophobic surface: 424.889  Hydrophilic surface: 227.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.