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PUBCHEM-ZINC03775000

 MMsINC code: MMs03075629
Type: Ionized
Formula: C20H31NO7-2
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)/p-2/t14-,15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.468 g/mol  logS: -2.44548  SlogP: -0.6091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119617  Sterimol/B1: 2.44738  Sterimol/B2: 4.15906  Sterimol/B3: 4.52923
  Sterimol/B4: 9.09729  Sterimol/L: 17.4799 
 
 Surface and Volume Properties
  Accessible surface: 671.967  Positive charged surface: 462.276  Negative charged surface: 209.691  Volume: 382.375
  Hydrophobic surface: 483.988  Hydrophilic surface: 187.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 4  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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Parent related molecule:


MMs03075628
PUBCHEM-ZINC03775000