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PUBCHEM-ZINC06022216

 MMsINC code: MMs03497472
Type: Neutral
Formula: C24H38N2O5
SMILES:   O(CC1(NC(=O)C(CC=C)CC(=O)N2CCCC2CO)CCCC1)C(=O)CCCC=C
InChI:   InChI=1/C24H38N2O5/c1-3-5-6-12-22(29)31-18-24(13-7-8-14-24)25-23(30)19(10-4-2)16-21(28)26-15-9-11-20(26)17-27/h3-4,19-20,27H,1-2,5-18H2,(H,25,30)/t19-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=73.8404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.577 g/mol  logS: -3.58926  SlogP: 2.8806  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100642  Sterimol/B1: 2.097  Sterimol/B2: 3.65735  Sterimol/B3: 6.10943
  Sterimol/B4: 11.3471  Sterimol/L: 20.0364 
 
 Surface and Volume Properties
  Accessible surface: 790.052  Positive charged surface: 575.853  Negative charged surface: 214.199  Volume: 445.875
  Hydrophobic surface: 598.632  Hydrophilic surface: 191.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.