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NCID-ZINC04691953

 MMsINC code: MMs02393581
Type: Neutral
Formula: C22H35NO6
SMILES:   O=C1N(CCCOCCOCCOCCOCCCC)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C22H35NO6/c1-2-3-8-26-10-12-28-14-15-29-13-11-27-9-4-7-23-21(24)19-17-5-6-18(16-17)20(19)22(23)25/h5-6,17-20H,2-4,7-16H2,1H3/t17-,18+,19-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=128.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.523 g/mol  logS: -2.35444  SlogP: 2.0501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606764  Sterimol/B1: 2.38676  Sterimol/B2: 4.55728  Sterimol/B3: 5.71021
  Sterimol/B4: 6.76733  Sterimol/L: 24.2503 
 
 Surface and Volume Properties
  Accessible surface: 817.76  Positive charged surface: 657.452  Negative charged surface: 160.307  Volume: 414.75
  Hydrophobic surface: 673.696  Hydrophilic surface: 144.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.