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ALFAAESAR-ZINC01720164

 MMsINC code: MMs00022074
Type: Neutral
Formula: C14H21NO4
SMILES:   O(CCCC)c1ccc(OCCCC)cc1[N+](=O)[O-]
InChI:   InChI=1/C14H21NO4/c1-3-5-9-18-12-7-8-14(19-10-6-4-2)13(11-12)15(16)17/h7-8,11H,3-6,9-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=58.5573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.325 g/mol  logS: -4.36427  SlogP: 3.9526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146384  Sterimol/B1: 2.37555  Sterimol/B2: 2.37691  Sterimol/B3: 2.73451
  Sterimol/B4: 7.43158  Sterimol/L: 18.2057 
 
 Surface and Volume Properties
  Accessible surface: 551.244  Positive charged surface: 365.958  Negative charged surface: 185.286  Volume: 267.5
  Hydrophobic surface: 421.653  Hydrophilic surface: 129.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.