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CHEMBLOCK-ZINC04580364

 MMsINC code: MMs00558972
Type: Ionized
Formula: C18H36NO4+
SMILES:   O1CC[NH+](CC1)CC(O)CCCCCCCCC(OC(C)C)=O
InChI:   InChI=1/C18H35NO4/c1-16(2)23-18(21)10-8-6-4-3-5-7-9-17(20)15-19-11-13-22-14-12-19/h16-17,20H,3-15H2,1-2H3/p+1/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=45.4005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.489 g/mol  logS: -3.16368  SlogP: 1.3348  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0200481  Sterimol/B1: 2.23734  Sterimol/B2: 2.85488  Sterimol/B3: 4.15854
  Sterimol/B4: 4.48699  Sterimol/L: 24.2201 
 
 Surface and Volume Properties
  Accessible surface: 706.116  Positive charged surface: 584.932  Negative charged surface: 121.185  Volume: 360.75
  Hydrophobic surface: 567.841  Hydrophilic surface: 138.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs00558971
CHEMBLOCK-ZINC04580364