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NCID-ZINC01689933

 MMsINC code: MMs02322334
Type: Neutral
Formula: C13H18N2O5
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C\C(OCCN(CC)CC)=O
InChI:   InChI=1/C13H18N2O5/c1-3-14(4-2)9-10-19-13(16)8-6-11-5-7-12(20-11)15(17)18/h5-8H,3-4,9-10H2,1-2H3/b8-6+

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Potential Energy
Epot(MMFF94)=54.8105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.296 g/mol  logS: -3.6778  SlogP: 2.086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875493  Sterimol/B1: 2.27008  Sterimol/B2: 4.5013  Sterimol/B3: 5.0694
  Sterimol/B4: 5.91397  Sterimol/L: 15.4425 
 
 Surface and Volume Properties
  Accessible surface: 555.628  Positive charged surface: 323.947  Negative charged surface: 231.681  Volume: 267.125
  Hydrophobic surface: 364.167  Hydrophilic surface: 191.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02322335
NCID-ZINC01689933