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PUBCHEM-ZINC03775000

 MMsINC code: MMs03075628
Type: Neutral
Formula: C20H33NO7
SMILES:   O(CC(CC1(CCCC1)C(=O)NC1CCC(CC1)C(O)=O)C(O)=O)CCOC
InChI:   InChI=1/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)/t14-,15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=83.8193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.484 g/mol  logS: -1.92458  SlogP: 2.0603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154733  Sterimol/B1: 2.35455  Sterimol/B2: 4.79027  Sterimol/B3: 5.02858
  Sterimol/B4: 8.78823  Sterimol/L: 17.1467 
 
 Surface and Volume Properties
  Accessible surface: 677.474  Positive charged surface: 512.325  Negative charged surface: 165.149  Volume: 381
  Hydrophobic surface: 480.403  Hydrophilic surface: 197.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03075629
PUBCHEM-ZINC03775000