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NCID-ZINC01687926

 MMsINC code: MMs02320558
Type: Neutral
Formula: C12H23NO3
SMILES:   O(C(=O)CCC(=O)N(C(C)C)C(C)C)CC
InChI:   InChI=1/C12H23NO3/c1-6-16-12(15)8-7-11(14)13(9(2)3)10(4)5/h9-10H,6-8H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.32 g/mol  logS: -1.46518  SlogP: 1.9751  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0846281  Sterimol/B1: 3.5671  Sterimol/B2: 3.63199  Sterimol/B3: 3.63638
  Sterimol/B4: 4.88371  Sterimol/L: 14.6062 
 
 Surface and Volume Properties
  Accessible surface: 492  Positive charged surface: 354.571  Negative charged surface: 137.429  Volume: 245.625
  Hydrophobic surface: 343.495  Hydrophilic surface: 148.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.