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NCID-ZINC01581759

 MMsINC code: MMs02239017
Type: Ionized
Formula: C12H28NO4+
SMILES:   O(C(OC)CCC[NH2+]CCCC(OC)OC)C
InChI:   InChI=1/C12H27NO4/c1-14-11(15-2)7-5-9-13-10-6-8-12(16-3)17-4/h11-13H,5-10H2,1-4H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.359 g/mol  logS: -0.47219  SlogP: 0.348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243751  Sterimol/B1: 2.64995  Sterimol/B2: 2.7462  Sterimol/B3: 3.17765
  Sterimol/B4: 5.67975  Sterimol/L: 18.7336 
 
 Surface and Volume Properties
  Accessible surface: 576.163  Positive charged surface: 533.557  Negative charged surface: 42.6063  Volume: 275.875
  Hydrophobic surface: 510.998  Hydrophilic surface: 65.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02239016
NCID-ZINC01581759