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PUBCHEM-ZINC06468856

 MMsINC code: MMs03750460
Type: Neutral
Formula: C21H34N2O5
SMILES:   O(CC1N(CCC1)C(=O)C(CC=C)CC(=O)NC(CO)C)C(=O)CCCC=C
InChI:   InChI=1/C21H34N2O5/c1-4-6-7-11-20(26)28-15-18-10-8-12-23(18)21(27)17(9-5-2)13-19(25)22-16(3)14-24/h4-5,16-18,24H,1-2,6-15H2,3H3,(H,22,25)/t16-,17-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=55.1426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.512 g/mol  logS: -2.96055  SlogP: 1.9563  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104528  Sterimol/B1: 3.44557  Sterimol/B2: 3.83224  Sterimol/B3: 5.34956
  Sterimol/B4: 10.2068  Sterimol/L: 16.5425 
 
 Surface and Volume Properties
  Accessible surface: 748.197  Positive charged surface: 533.572  Negative charged surface: 214.625  Volume: 405.875
  Hydrophobic surface: 510.16  Hydrophilic surface: 238.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.