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ASINEX-ZINC05003750

 MMsINC code: MMs00433249
Type: Ionized
Formula: C19H36NO4+
SMILES:   O(C(=O)C([NH+]1CCCCC1)CC(OCCCCC)=O)CCCCC
InChI:   InChI=1/C19H35NO4/c1-3-5-10-14-23-18(21)16-17(20-12-8-7-9-13-20)19(22)24-15-11-6-4-2/h17H,3-16H2,1-2H3/p+1/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.5 g/mol  logS: -4.03529  SlogP: 2.2807  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0456062  Sterimol/B1: 2.8916  Sterimol/B2: 3.27196  Sterimol/B3: 4.31404
  Sterimol/B4: 7.04725  Sterimol/L: 17.7875 
 
 Surface and Volume Properties
  Accessible surface: 635.893  Positive charged surface: 494.038  Negative charged surface: 141.855  Volume: 371.375
  Hydrophobic surface: 521.555  Hydrophilic surface: 114.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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MMs00433248
ASINEX-ZINC05003750