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PUBCHEM-ZINC06293159

 MMsINC code: MMs03660645
Type: Ionized
Formula: C17H26NO4-
SMILES:   O1CCCC1CN(C(=O)C1CCCCC1C(=O)[O-])CC1CC1
InChI:   InChI=1/C17H27NO4/c19-16(14-5-1-2-6-15(14)17(20)21)18(10-12-7-8-12)11-13-4-3-9-22-13/h12-15H,1-11H2,(H,20,21)/p-1/t13-,14-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.398 g/mol  logS: -2.33292  SlogP: 0.9603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187446  Sterimol/B1: 2.46157  Sterimol/B2: 3.12024  Sterimol/B3: 6.08758
  Sterimol/B4: 8.40133  Sterimol/L: 12.9541 
 
 Surface and Volume Properties
  Accessible surface: 551.558  Positive charged surface: 406.292  Negative charged surface: 145.266  Volume: 310.625
  Hydrophobic surface: 428.95  Hydrophilic surface: 122.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03660644
PUBCHEM-ZINC06293159