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PUBCHEM-ZINC02041390

 MMsINC code: MMs02863159
Type: Neutral
Formula: C9H18N2O4
SMILES:   O(CC)C(=O)NCCCCC(N)C(O)=O
InChI:   InChI=1/C9H18N2O4/c1-2-15-9(14)11-6-4-3-5-7(10)8(12)13/h7H,2-6,10H2,1H3,(H,11,14)(H,12,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=2.88051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.253 g/mol  logS: -0.45965  SlogP: 0.3147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297694  Sterimol/B1: 2.56407  Sterimol/B2: 2.80984  Sterimol/B3: 3.17686
  Sterimol/B4: 4.14686  Sterimol/L: 17.0197 
 
 Surface and Volume Properties
  Accessible surface: 476.056  Positive charged surface: 355.525  Negative charged surface: 120.531  Volume: 213
  Hydrophobic surface: 242.8  Hydrophilic surface: 233.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.