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PUBCHEM-ZINC02020107

 MMsINC code: MMs02855613
Type: Ionized
Formula: C10H25N3O3+2
SMILES:   OC(CC[NH3+])C[NH2+]CCCCC([NH3+])C(=O)[O-]
InChI:   InChI=1/C10H23N3O3/c11-5-4-8(14)7-13-6-2-1-3-9(12)10(15)16/h8-9,13-14H,1-7,11-12H2,(H,15,16)/p+2/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=33.7243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.328 g/mol  logS: 0.47214  SlogP: -4.9266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274369  Sterimol/B1: 2.69655  Sterimol/B2: 2.89525  Sterimol/B3: 3.21503
  Sterimol/B4: 4.51008  Sterimol/L: 18.5112 
 
 Surface and Volume Properties
  Accessible surface: 520.148  Positive charged surface: 429.523  Negative charged surface: 90.6259  Volume: 244.25
  Hydrophobic surface: 235.483  Hydrophilic surface: 284.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 3
  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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Parent related molecule:


MMs02855612
PUBCHEM-ZINC02020107