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PUBCHEM-ZINC03802894

 MMsINC code: MMs03076750
Type: Neutral
Formula: C12H21NO2
SMILES:   O=C1N(CCC1)C(=O)C(CCC)CCC
InChI:   InChI=1/C12H21NO2/c1-3-6-10(7-4-2)12(15)13-9-5-8-11(13)14/h10H,3-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.305 g/mol  logS: -2.74874  SlogP: 2.3518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142078  Sterimol/B1: 2.09491  Sterimol/B2: 3.38451  Sterimol/B3: 3.8684
  Sterimol/B4: 7.23811  Sterimol/L: 13.1901 
 
 Surface and Volume Properties
  Accessible surface: 449.813  Positive charged surface: 328.142  Negative charged surface: 121.671  Volume: 225.5
  Hydrophobic surface: 352.885  Hydrophilic surface: 96.928
 
 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.