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PUBCHEM-ZINC05462213

 MMsINC code: MMs03276724
Type: Ionized
Formula: C20H34NO3-
SMILES:   O=C(N(CCCCCC)CCCCCC)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C20H35NO3/c1-3-5-7-11-15-21(16-12-8-6-4-2)19(22)17-13-9-10-14-18(17)20(23)24/h9-10,17-18H,3-8,11-16H2,1-2H3,(H,23,24)/p-1/t17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=9.36872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.496 g/mol  logS: -3.99415  SlogP: 3.3079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822693  Sterimol/B1: 3.58006  Sterimol/B2: 4.33897  Sterimol/B3: 5.32327
  Sterimol/B4: 8.10276  Sterimol/L: 17.6599 
 
 Surface and Volume Properties
  Accessible surface: 684.719  Positive charged surface: 496.67  Negative charged surface: 188.048  Volume: 370.625
  Hydrophobic surface: 523.818  Hydrophilic surface: 160.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03276723
PUBCHEM-ZINC05462213