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CHEMBRIDGE-ZINC04985603

 MMsINC code: MMs00819541
Type: Neutral
Formula: C15H20N2O5
SMILES:   Oc1ccc(cc1[N+](=O)[O-])CN1CCCCC1C(OCC)=O
InChI:   InChI=1/C15H20N2O5/c1-2-22-15(19)12-5-3-4-8-16(12)10-11-6-7-14(18)13(9-11)17(20)21/h6-7,9,12,18H,2-5,8,10H2,1H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=83.8266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.334 g/mol  logS: -3.17414  SlogP: 2.4844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109946  Sterimol/B1: 2.50157  Sterimol/B2: 2.90331  Sterimol/B3: 4.47645
  Sterimol/B4: 8.27882  Sterimol/L: 14.8933 
 
 Surface and Volume Properties
  Accessible surface: 545.884  Positive charged surface: 352.699  Negative charged surface: 193.185  Volume: 284.5
  Hydrophobic surface: 378.446  Hydrophilic surface: 167.438
 
 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


MMs00819542
CHEMBRIDGE-ZINC04985603