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PUBCHEM-ZINC05713350

 MMsINC code: MMs03355916
Type: Neutral
Formula: C10H21NO
SMILES:   O=C(NCC)C(CCCC)CC
InChI:   InChI=1/C10H21NO/c1-4-7-8-9(5-2)10(12)11-6-3/h9H,4-8H2,1-3H3,(H,11,12)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.64868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -2.5621  SlogP: 2.3389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840873  Sterimol/B1: 2.53408  Sterimol/B2: 2.62614  Sterimol/B3: 3.6865
  Sterimol/B4: 5.52535  Sterimol/L: 14.5668 
 
 Surface and Volume Properties
  Accessible surface: 432.417  Positive charged surface: 327.307  Negative charged surface: 105.11  Volume: 202.25
  Hydrophobic surface: 329.825  Hydrophilic surface: 102.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.