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PUBCHEM-ZINC06794705

 MMsINC code: MMs03862407
Type: Neutral
Formula: C21H34N2O5
SMILES:   O(C(=O)CCCC=C)CC(NC(=O)C(CC=C)CC(=O)N1CCCC1CO)C
InChI:   InChI=1/C21H34N2O5/c1-4-6-7-11-20(26)28-15-16(3)22-21(27)17(9-5-2)13-19(25)23-12-8-10-18(23)14-24/h4-5,16-18,24H,1-2,6-15H2,3H3,(H,22,27)/t16-,17+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=52.3585 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: 0.1072  Sterimol/B1: 2.02333  Sterimol/B2: 3.73399  Sterimol/B3: 7.73
  Sterimol/B4: 7.83703  Sterimol/L: 19.8104 
 
 Surface and Volume Properties
  Accessible surface: 765.518  Positive charged surface: 552  Negative charged surface: 213.518  Volume: 405
  Hydrophobic surface: 532.534  Hydrophilic surface: 232.984
 
 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.