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PUBCHEM-ZINC00031759

 MMsINC code: MMs02627708
Type: Neutral
Formula: C12H21NO3
SMILES:   O(C(=O)C1CCN(CC1)C(=O)C(CC)C)C
InChI:   InChI=1/C12H21NO3/c1-4-9(2)11(14)13-7-5-10(6-8-13)12(15)16-3/h9-10H,4-8H2,1-3H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.304 g/mol  logS: -1.30027  SlogP: 1.4441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761981  Sterimol/B1: 2.34622  Sterimol/B2: 2.97619  Sterimol/B3: 3.87386
  Sterimol/B4: 6.64669  Sterimol/L: 13.996 
 
 Surface and Volume Properties
  Accessible surface: 461.186  Positive charged surface: 354.853  Negative charged surface: 106.333  Volume: 236.25
  Hydrophobic surface: 357.894  Hydrophilic surface: 103.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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
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Ions/Tautomers related molecules: no related molecules available.