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CHEMSTAR-ZINC04045576

 MMsINC code: MMs01089460
Type: Neutral
Formula: C17H27N3O4
SMILES:   O(CC(O)CN1CCN(CC1)c1ccc([N+](=O)[O-])cc1)CCCC
InChI:   InChI=1/C17H27N3O4/c1-2-3-12-24-14-17(21)13-18-8-10-19(11-9-18)15-4-6-16(7-5-15)20(22)23/h4-7,17,21H,2-3,8-14H2,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=154.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.42 g/mol  logS: -3.13355  SlogP: 1.8944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215562  Sterimol/B1: 3.05553  Sterimol/B2: 3.20571  Sterimol/B3: 3.68075
  Sterimol/B4: 5.7414  Sterimol/L: 22.6265 
 
 Surface and Volume Properties
  Accessible surface: 645.74  Positive charged surface: 446.218  Negative charged surface: 199.522  Volume: 331.875
  Hydrophobic surface: 479.461  Hydrophilic surface: 166.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01089461
CHEMSTAR-ZINC04045576