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NCID-ZINC04804695

 MMsINC code: MMs02408815
Type: Neutral
Formula: C16H13NO4
SMILES:   O1C(C2OC2c2ccccc2)C1c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H13NO4/c18-17(19)12-8-6-11(7-9-12)14-16(21-14)15-13(20-15)10-4-2-1-3-5-10/h1-9,13-16H/t13-,14-,15+,16-/m0/s1

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Potential Energy
Epot(MMFF94)=69.2173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.283 g/mol  logS: -4.49953  SlogP: 3.3658  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131268  Sterimol/B1: 3.5184  Sterimol/B2: 3.57352  Sterimol/B3: 3.78132
  Sterimol/B4: 6.83234  Sterimol/L: 13.2509 
 
 Surface and Volume Properties
  Accessible surface: 516.56  Positive charged surface: 254.386  Negative charged surface: 262.174  Volume: 262.25
  Hydrophobic surface: 397.296  Hydrophilic surface: 119.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.