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ENAMINE-ZINC06293224

 MMsINC code: MMs01660610
Type: Neutral
Formula: C9H20NO3+
SMILES:   OCC1CCC[NH+](C1)CC(O)CO
InChI:   InChI=1/C9H19NO3/c11-6-8-2-1-3-10(4-8)5-9(13)7-12/h8-9,11-13H,1-7H2/p+1/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=23.7017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.263 g/mol  logS: 0.51487  SlogP: -2.3732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108918  Sterimol/B1: 2.46935  Sterimol/B2: 2.67753  Sterimol/B3: 3.89049
  Sterimol/B4: 6.04604  Sterimol/L: 12.9277 
 
 Surface and Volume Properties
  Accessible surface: 411.349  Positive charged surface: 351.516  Negative charged surface: 59.8325  Volume: 194.625
  Hydrophobic surface: 266.431  Hydrophilic surface: 144.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs01660611
ENAMINE-ZINC06293224