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CHEMBRIDGE-ZINC02272642

 MMsINC code: MMs00705761
Type: Neutral
Formula: C9H18NO4+
SMILES:   O(C(=O)CCC(O)=O)CC[N+](C)(C)C
InChI:   InChI=1/C9H17NO4/c1-10(2,3)6-7-14-9(13)5-4-8(11)12/h4-7H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=40.6604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.246 g/mol  logS: 0.4741  SlogP: 0.1006  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0774164  Sterimol/B1: 2.16552  Sterimol/B2: 3.49447  Sterimol/B3: 3.97549
  Sterimol/B4: 4.77819  Sterimol/L: 14.381 
 
 Surface and Volume Properties
  Accessible surface: 427.897  Positive charged surface: 347.096  Negative charged surface: 80.8002  Volume: 202.75
  Hydrophobic surface: 242.984  Hydrophilic surface: 184.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00705762
CHEMBRIDGE-ZINC02272642