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PUBCHEM-ZINC06022205

 MMsINC code: MMs03497465
Type: Neutral
Formula: C23H36N2O5
SMILES:   O(CC1(NC(=O)C(CC=C)CC(=O)N2CCCC2CO)CCCC1)C(=O)CCC=C
InChI:   InChI=1/C23H36N2O5/c1-3-5-11-21(28)30-17-23(12-6-7-13-23)24-22(29)18(9-4-2)15-20(27)25-14-8-10-19(25)16-26/h3-4,18-19,26H,1-2,5-17H2,(H,24,29)/t18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=70.3128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.55 g/mol  logS: -3.07404  SlogP: 2.4905  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.183379  Sterimol/B1: 2.18572  Sterimol/B2: 3.61034  Sterimol/B3: 7.59446
  Sterimol/B4: 9.9535  Sterimol/L: 18.3093 
 
 Surface and Volume Properties
  Accessible surface: 763.112  Positive charged surface: 554.758  Negative charged surface: 208.354  Volume: 428.5
  Hydrophobic surface: 566.215  Hydrophilic surface: 196.897
 
 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.