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NCID-ZINC01589610

 MMsINC code: MMs02244857
Type: Neutral
Formula: C13H25NO4
SMILES:   O(C(=O)C(NC(=O)C(O)C)CC(C)C)CC(C)C
InChI:   InChI=1/C13H25NO4/c1-8(2)6-11(14-12(16)10(5)15)13(17)18-7-9(3)4/h8-11,15H,6-7H2,1-5H3,(H,14,16)/t10-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.346 g/mol  logS: -2.58612  SlogP: 1.0973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908148  Sterimol/B1: 2.18063  Sterimol/B2: 2.7594  Sterimol/B3: 4.87662
  Sterimol/B4: 6.60833  Sterimol/L: 15.3604 
 
 Surface and Volume Properties
  Accessible surface: 522.381  Positive charged surface: 367.588  Negative charged surface: 154.793  Volume: 272.25
  Hydrophobic surface: 315.374  Hydrophilic surface: 207.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
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Ions/Tautomers related molecules: no related molecules available.