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CHEMBLOCK-ZINC01424850

 MMsINC code: MMs00520444
Type: Neutral
Formula: C15H17NO4
SMILES:   OC1(CCCCC1)C(=O)\C=C\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H17NO4/c17-14(15(18)10-2-1-3-11-15)9-6-12-4-7-13(8-5-12)16(19)20/h4-9,18H,1-3,10-11H2/b9-6+

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Potential Energy
Epot(MMFF94)=81.9725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.304 g/mol  logS: -4.25444  SlogP: 2.8723  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0433275  Sterimol/B1: 2.53417  Sterimol/B2: 3.02609  Sterimol/B3: 3.53027
  Sterimol/B4: 5.49377  Sterimol/L: 16.8023 
 
 Surface and Volume Properties
  Accessible surface: 496.549  Positive charged surface: 265.562  Negative charged surface: 230.987  Volume: 258.625
  Hydrophobic surface: 363.161  Hydrophilic surface: 133.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.