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NCID-ZINC01687005

 MMsINC code: MMs02319770
Type: Ionized
Formula: C6H14NO5+
SMILES:   OC(C(O)C(=O)C[NH3+])C(O)CO
InChI:   InChI=1/C6H13NO5/c7-1-3(9)5(11)6(12)4(10)2-8/h4-6,8,10-12H,1-2,7H2/p+1/t4-,5+,6+/m0/s1

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Potential Energy
Epot(MMFF94)=32.1647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.18 g/mol  logS: 1.2213  SlogP: -4.1276  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0908496  Sterimol/B1: 2.34202  Sterimol/B2: 3.05458  Sterimol/B3: 3.11632
  Sterimol/B4: 5.15444  Sterimol/L: 11.8826 
 
 Surface and Volume Properties
  Accessible surface: 359.228  Positive charged surface: 276.898  Negative charged surface: 82.3299  Volume: 157.625
  Hydrophobic surface: 121.453  Hydrophilic surface: 237.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Parent related molecule:


MMs02319769
NCID-ZINC01687005