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NCID-ZINC04404234

 MMsINC code: MMs02385096
Type: Ionized
Formula: C10H19NO6
SMILES:   O1CC[NH+](CC1)CC(=O)C(O)C([O-])C(O)CO
InChI:   InChI=1/C10H18NO6/c12-6-8(14)10(16)9(15)7(13)5-11-1-3-17-4-2-11/h8-10,12,14-15H,1-6H2/q-1/p+1/t8-,9+,10-/m1/s1

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Potential Energy
Epot(MMFF94)=53.1066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.263 g/mol  logS: 0.65177  SlogP: -4.0162  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0834612  Sterimol/B1: 2.49625  Sterimol/B2: 3.26243  Sterimol/B3: 4.16608
  Sterimol/B4: 4.92884  Sterimol/L: 14.3431 
 
 Surface and Volume Properties
  Accessible surface: 448.921  Positive charged surface: 342.356  Negative charged surface: 106.564  Volume: 225.25
  Hydrophobic surface: 271.06  Hydrophilic surface: 177.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 1
  Chiral centers: 3
 
 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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MMs02385095
NCID-ZINC04404234