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ENAMINE-ZINC06293201

 MMsINC code: MMs01660608
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-/m0/s1

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Potential Energy
Epot(MMFF94)=22.5195 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: 0.0993004  Sterimol/B1: 2.50305  Sterimol/B2: 3.05363  Sterimol/B3: 3.52816
  Sterimol/B4: 5.82794  Sterimol/L: 13.5989 
 
 Surface and Volume Properties
  Accessible surface: 412.404  Positive charged surface: 352.704  Negative charged surface: 59.7002  Volume: 195.875
  Hydrophobic surface: 267.295  Hydrophilic surface: 145.109
 
 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


MMs01660609
ENAMINE-ZINC06293201