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PUBCHEM-ZINC00030666

 MMsINC code: MMs02627524
Type: Neutral
Formula: C13H23NO3
SMILES:   O(C(=O)C1CCN(CC1)C(=O)CC(C)C)CC
InChI:   InChI=1/C13H23NO3/c1-4-17-13(16)11-5-7-14(8-6-11)12(15)9-10(2)3/h10-11H,4-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.331 g/mol  logS: -1.94093  SlogP: 1.8342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07266  Sterimol/B1: 2.42079  Sterimol/B2: 3.47843  Sterimol/B3: 3.8765
  Sterimol/B4: 5.99714  Sterimol/L: 16.1845 
 
 Surface and Volume Properties
  Accessible surface: 504.627  Positive charged surface: 387.052  Negative charged surface: 117.575  Volume: 252.375
  Hydrophobic surface: 387.178  Hydrophilic surface: 117.449
 
 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.