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PUBCHEM-ZINC06068172

 MMsINC code: MMs03521112
Type: Neutral
Formula: C10H21N2O4+
SMILES:   OC(=O)C(N)CCCC([N+](C)(C)C)C(O)=O
InChI:   InChI=1/C10H20N2O4/c1-12(2,3)8(10(15)16)6-4-5-7(11)9(13)14/h7-8H,4-6,11H2,1-3H3,(H-,13,14,15,16)/p+1/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=117.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.288 g/mol  logS: 0.3536  SlogP: -0.272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111171  Sterimol/B1: 2.48638  Sterimol/B2: 2.49186  Sterimol/B3: 4.52151
  Sterimol/B4: 6.19322  Sterimol/L: 12.8005 
 
 Surface and Volume Properties
  Accessible surface: 442.928  Positive charged surface: 333.899  Negative charged surface: 109.03  Volume: 224.25
  Hydrophobic surface: 179.184  Hydrophilic surface: 263.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03521113
PUBCHEM-ZINC06068172